Sodium 1-heptanesulfonate monohydrate - CAS 207300-90-1

Catalog:	BB016235
Product Name:	Sodium 1-heptanesulfonate monohydrate
CAS:	207300-90-1
Synonyms:	sodium;heptane-1-sulfonate;hydrate

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Computed Properties

IUPAC Name:	sodium;heptane-1-sulfonate;hydrate
Description:	Sodium 1-heptanesulfonate monohydrate (CAS# 207300-90-1) is a useful research chemical in analytical study using surfactant-containing conversion reagents for determining hemoglobin.
Molecular Weight:	220.26
Molecular Formula:	C7H17NaO4S
Canonical SMILES:	CCCCCCCS(=O)(=O)[O-].O.[Na+]
InChI:	InChI=1S/C7H16O3S.Na.H2O/c1-2-3-4-5-6-7-11(8,9)10;;/h2-7H2,1H3,(H,8,9,10);;1H2/q;+1;/p-1
InChI Key:	XWZCREJRXRKIRQ-UHFFFAOYSA-M
Appearance:	Crystalline
MDL:	MFCD00149550
LogP:	2.51850

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	172
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	3
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	220.07452447
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	220.07452447
Rotatable Bond Count:	6
Topological Polar Surface Area:	66.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0