5-(cyanosulfanyl)-2-nitrobenzoic acid

5-(cyanosulfanyl)-2-nitrobenzoic acid

CAS: 30211-77-9

Formula: C8H4N2O4S

SMILES: OC(=O)C1=CC(SC#N)=CC=C1[N+]([O-])=O

IUPAC: 5-(cyanosulfanyl)-2-nitrobenzoic acid

InChI: InChI=1S/C8H4N2O4S/c9-4-15-5-1-2-7(10(13)14)6(3-5)8(11)12/h1-3H,(H,11,12)

Composition: C (42.86%), H (1.80%), N (12.50%), O (28.55%), S (14.30%)

Molar Mass: 224.19

Atom Count: 19

Heavy Atom Count: 15

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	223.989177791
Formal Charge	0
FSP3	0
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
InChIKey	NQUNIMFHIWQQGJ-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	53.5
Topological Polar Surface Area	104.23
Polarizability	19.45
Ring Count	1
Rotatable Bond Count	3

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