3-[(tert-Butylamino)sulfonyl]benzoic Acid - CAS 222409-98-5

Catalog:	BB017468
Product Name:	3-[(tert-Butylamino)sulfonyl]benzoic Acid
CAS:	222409-98-5
Synonyms:	3-(tert-butylsulfamoyl)benzoic acid; 3-(tert-butylsulfamoyl)benzoic acid

Technical Data

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Computed Properties

IUPAC Name:	3-(tert-butylsulfamoyl)benzoic acid
Description:	3-[(tert-Butylamino)sulfonyl]benzoic Acid (CAS# 222409-98-5) is a useful research chemical.
Molecular Weight:	257.31
Molecular Formula:	C11H15NO4S
Canonical SMILES:	CC(C)(C)NS(=O)(=O)C1=CC=CC(=C1)C(=O)O
InChI:	InChI=1S/C11H15NO4S/c1-11(2,3)12-17(15,16)9-6-4-5-8(7-9)10(13)14/h4-7,12H,1-3H3,(H,13,14)
InChI Key:	SDXFCMYPDCRZHF-UHFFFAOYSA-N
MDL:	MFCD06335785
LogP:	2.93330

Publication Number	Title	Priority Date
WO-2020180770-A1	Bicyclic heterocyclyl compounds and uses thereof	20190301
TW-I448462-B	Hedgehog (HEDGEHOG) message transduction pyridyl inhibitor	20080411
EP-2013183-A1	Derivatives of 4-(2-amino-1-hydroxiethyl)phenol as agonists of the beta2 adrenergic receptor	20060427
EP-2013183-B1	Derivatives of 4-(2-amino-1-hydroxiethyl)phenol as agonists of the beta2 adrenergic receptor	20060427
ES-2375661-T3	DERIVATIVES OF 4- (2-AMINO-1-HYDROXYETHYL) PHENOL AS AGENISTS OF THE BETA2 ADRENERGIC RECEIVER.	20060427

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Complexity:	377
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	257.07217913
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	257.07217913
Rotatable Bond Count:	4
Topological Polar Surface Area:	91.8
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4