5-Mercapto-2-nitrobenzoic acid

CAT: 0127-OR1045399Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1045399Size:100 mg

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CAS Number

15139-21-6

MDL Number

MFCD14641982

Purity

95%

Smiles

O=C(O)C1=CC(S)=CC=C1[N+]([O-])=O

Chemical Information

2-Nitro-5-sulfanylbenzoic acid

RN given refers to parent cpd; structure

CAS Number	15139-21-6
PubChem CID	123648
IUPAC Name	2-nitro-5-sulfanylbenzoic acid
Molecular Formula	C7H5NO4S
Molecular Weight	199.19
XLogP	1.7
Topological Polar Surface Area	84.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Heavy Atom Count	13
Formal Charge	0
Complexity	227

SMILES

C1=CC(=C(C=C1S)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C7H5NO4S/c9-7(10)5-3-4(13)1-2-6(5)8(11)12/h1-3,13H,(H,9,10)

InChIKey

GANZODCWZFAEGN-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 15139-21-6

CID: 123648

Formula: C7H5NO4S

MW: 199.19

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	199.19
XLogP3	1.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	198.99392881
Monoisotopic Mass	198.99392881
Topological Polar Surface Area	84.1 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	227
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR76087-01	5-Iodo-2-nitrobenzoic acid
OR94904-01	2- (Carboxymethyl) -5-nitrobenzoic acid
OR94583-01	5- (Methoxycarbonyl) -2-nitrobenzoic acid
OR1064797-01	2-Formyl-5-Nitrobenzoic acid
OR18549	2- (Benzyloxy) -5-nitrobenzoic acid
OR78070-01	2- (Dimethylamino) -5-nitrobenzoic acid
OR1003661-01	2- (Cyclohexylamino) -5-nitrobenzoic acid
OR1003023-01	2-Hydrazino-5-nitrobenzoic acid
OR59833-01	5-Bromo-2-nitrobenzoic acid
OR4992-01	2-Hydroxy-5-nitrobenzoic acid

Catalog	Name
TRC-M254020-50MG	S-(5-Mercapto-2-nitrobenzoic Acid)-D-penicillamine Disulfide
464941-01	S- (5-Mercapto-2-nitrobenzoic Acid) -D-penicillamine Disulfide
464942-01	S- (5-Mercapto-2-nitrobenzoic Acid) -D-penicillamine Disulfide-d6
TRC-M254022-100MG	S-(5-Mercapto-2-nitrobenzoic Acid)-D-penicillamine Disulfide-d6
N06533	2-Amino-5-Nitrobenzoic Acid
NSA02938-01	2- (Difluoromethoxy) -5-nitrobenzoic acid
EGA07275-01	2- (Butylsulfanyl) -5-nitrobenzoic acid
EAA40528-01	2- (dimethylamino) -5-nitrobenzoic acid
DAA48433	2- (Methylamino) -5-nitrobenzoic acid
FA67399-01	5-Acetamido-2-nitrobenzoic acid