3-(Methylsulfonyl)-1-propanol - CAS 2058-49-3

Catalog:	BB016081
Product Name:	3-(Methylsulfonyl)-1-propanol
CAS:	2058-49-3
Synonyms:	3-methylsulfonyl-1-propanol; 3-methylsulfonylpropan-1-ol

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Computed Properties

IUPAC Name:	3-methylsulfonylpropan-1-ol
Description:	3-(Methylsulfonyl)-1-propanol (CAS# 2058-49-3) is a useful research chemical.
Molecular Weight:	138.19
Molecular Formula:	C4H10O3S
Canonical SMILES:	CS(=O)(=O)CCCO
InChI:	InChI=1S/C4H10O3S/c1-8(6,7)4-2-3-5/h5H,2-4H2,1H3
InChI Key:	XPXXXQZNUQAFQY-UHFFFAOYSA-N
Boiling Point:	349.4 °C at 760 mmHg
Density:	1.221 g/cm³
MDL:	MFCD01696727
LogP:	0.49420

Publication Number	Title	Priority Date
WO-2021195599-A1	Mtorc1 modulators and uses thereof	20200327
WO-2021190727-A1	Compounds and their use in the treatment of bacterial infection	20200324
CN-111187406-A	Bisphenol acid type polyarylether dielectric material with side chain containing methylsulfonyl and preparation method thereof	20200311
CN-111205452-A	Phenolphthalein type high-dielectric polyarylether resin with side chain containing methylsulfonyl and preparation method thereof	20200311
CN-112409223-A	Amide compounds and medical application thereof as STING inhibitor	20191012

PMID	Publication Date	Title	Journal
22724451	20120726	Free fatty acid receptor 1 (FFA1/GPR40) agonists: mesylpropoxy appendage lowers lipophilicity and improves ADME properties	Journal of medicinal chemistry

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GHS Hazard Statement:	H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P264, P270, P280, P301+P310, P305+P351+P338, P321, P330, P337+P313, P405, and P501
Signal Word:	Danger

Complexity:	130
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	138.03506535
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	138.03506535
Rotatable Bond Count:	3
Topological Polar Surface Area:	62.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.7