2-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)-4-(methylsulfanyl)butanoic acid

2-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)-4-(methylsulfanyl)butanoic acid

CAS: 1396963-71-5

Formula: C13H17NO6S2

SMILES: CSCCC(NS(=O)(=O)C1=CC2=C(OCCO2)C=C1)C(O)=O

IUPAC: 2-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)-4-(methylsulfanyl)butanoic acid

InChI: InChI=1/C13H17NO6S2/c1-21-7-4-10(13(15)16)14-22(17,18)9-2-3-11-12(8-9)20-6-5-19-11/h2-3,8,10,14H,4-7H2,1H3,(H,15,16)

Composition: C (44.95%), H (4.93%), N (4.03%), O (27.63%), S (18.46%)

Molar Mass: 347.4

Atom Count: 39

Heavy Atom Count: 22

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	1
Exact Mass	347.049729619
Formal Charge	0
FSP3	0.46
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	2
InChIKey	QTBNGVGNHZWMBT-UHFFFAOYNA-N
Lipinski's Rule of Five	1
Molar Refractivity	81.74
Topological Polar Surface Area	101.93
Polarizability	32.84
Ring Count	2
Rotatable Bond Count	6

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