4-(carboxymethylsulfanyl)-3-nitrobenzoic acid

C9H7NO6S — CID 689076

IUPAC4-(carboxymethylsulfanyl)-3-nitrobenzoic acid
SMILESO=C(O)CSc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7NO6S/c11-8(12)4-17-7-2-1-5(9(13)14)3-6(7)10(15)16/h1-3H,4H2,(H,11,12)(H,13,14)
InChIKeyJTCYKOZBAMATGW-UHFFFAOYSA-N
MW257.22 g/mol
LogP1.47
Rot. Bonds5

About 4-(carboxymethylsulfanyl)-3-nitrobenzoic acid

4-(carboxymethylsulfanyl)-3-nitrobenzoic acid (PubChem CID 689076) has the molecular formula C9H7NO6S and a molecular weight of 257.22 g/mol. Its IUPAC name is 4-(carboxymethylsulfanyl)-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(carboxymethylsulfanyl)-3-nitrobenzoic acid
PubChem CID689076
Molecular FormulaC9H7NO6S
Molecular Weight257.22 g/mol
Exact Mass257.00
IUPAC Name4-(carboxymethylsulfanyl)-3-nitrobenzoic acid
SMILESO=C(O)CSc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7NO6S/c11-8(12)4-17-7-2-1-5(9(13)14)3-6(7)10(15)16/h1-3H,4H2,(H,11,12)(H,13,14)
InChIKeyJTCYKOZBAMATGW-UHFFFAOYSA-N
XLogP1.47
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.22
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-Nitrobenzoic acid
CID 8497
3-Amino-4-[(2-carboxyphenyl)thio]benzoic acid
CID 3534238
4-[(4-Methylphenyl)sulfanyl]-3-nitrobenzoic acid
CID 706203
2-(3-Nitro-4-phenylsulfanylbenzoyl)benzoic acid
CID 2797588
2-{[2,6-Dinitro-4-(trifluoromethyl)phenyl]thio}benzoic acid
CID 2803887
2-[(2-Nitrophenyl)sulfanyl]benzoic acid
CID 376978
Methyl 4-(cyclohexylthio)-3-nitrobenzoate
CID 726125
2-((2-(4-Nitrophenyl)-2-oxoethyl)thio)benzoic acid
CID 2807539
2-[(4-Carbamoyl-2-nitrophenyl)sulfanyl]acetic acid
CID 699454
2-Nitro-4-carboxyphenylsulfenyl chloride
CID 152268
5-Nitro-2-sulfanylbenzoic acid
CID 13622272
Methyl 4-[(3-methoxy-3-oxopropyl)thio]-3-nitrobenzoate
CID 722902

Frequently Asked Questions

What is the IUPAC name of 4-(carboxymethylsulfanyl)-3-nitrobenzoic acid?
The IUPAC name of 4-(carboxymethylsulfanyl)-3-nitrobenzoic acid (CID 689076) is 4-(carboxymethylsulfanyl)-3-nitrobenzoic acid.
What is the SMILES notation for 4-(carboxymethylsulfanyl)-3-nitrobenzoic acid?
The canonical SMILES for 4-(carboxymethylsulfanyl)-3-nitrobenzoic acid is O=C(O)CSc1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(carboxymethylsulfanyl)-3-nitrobenzoic acid?
The InChIKey is JTCYKOZBAMATGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO6S/c11-8(12)4-17-7-2-1-5(9(13)14)3-6(7)10(15)16/h1-3H,4H2,(H,11,12)(H,13,14).
What are the key properties of 4-(carboxymethylsulfanyl)-3-nitrobenzoic acid?
4-(carboxymethylsulfanyl)-3-nitrobenzoic acid has a molecular weight of 257.22 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(carboxymethylsulfanyl)-3-nitrobenzoic acid is sourced from PubChem (CID 689076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).