3-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamido)benzoic acid

3-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamido)benzoic acid

Formula: C16H15NO6S

SMILES: OC(=O)C1=CC(NS(=O)(=O)C2=CC3=C(OCCCO3)C=C2)=CC=C1

IUPAC: 3-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamido)benzoic acid

InChI: InChI=1S/C16H15NO6S/c18-16(19)11-3-1-4-12(9-11)17-24(20,21)13-5-6-14-15(10-13)23-8-2-7-22-14/h1,3-6,9-10,17H,2,7-8H2,(H,18,19)

Composition: C (55.01%), H (4.33%), N (4.01%), O (27.48%), S (9.18%)

Molar Mass: 349.36

Atom Count: 39

Heavy Atom Count: 24

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	349.062008381
Formal Charge	0
FSP3	0.19
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	2
InChIKey	RCCBBQHLTAYDIE-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	85.97
Topological Polar Surface Area	101.93
Polarizability	33.73
Ring Count	3
Rotatable Bond Count	3

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Purity	LeadTime	Formula		UnitPrice
98%	<10 Days	C16H15NO6S		Quote Only