2-chloro-3-nitro-6-sulfanylbenzoic acid

C7H4ClNO4S — CID 142192680

IUPAC2-chloro-3-nitro-6-sulfanylbenzoic acid
SMILESO=C(O)c1c(S)ccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C7H4ClNO4S/c8-6-3(9(12)13)1-2-4(14)5(6)7(10)11/h1-2,14H,(H,10,11)
InChIKeyUPVZAWMGVSMEBO-UHFFFAOYSA-N
MW233.63 g/mol
LogP2.24
Rot. Bonds2

About 2-chloro-3-nitro-6-sulfanylbenzoic acid

2-chloro-3-nitro-6-sulfanylbenzoic acid (PubChem CID 142192680) has the molecular formula C7H4ClNO4S and a molecular weight of 233.63 g/mol. Its IUPAC name is 2-chloro-3-nitro-6-sulfanylbenzoic acid.

Molecular Properties

Compound Name2-chloro-3-nitro-6-sulfanylbenzoic acid
PubChem CID142192680
Molecular FormulaC7H4ClNO4S
Molecular Weight233.63 g/mol
Exact Mass232.95
IUPAC Name2-chloro-3-nitro-6-sulfanylbenzoic acid
SMILESO=C(O)c1c(S)ccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C7H4ClNO4S/c8-6-3(9(12)13)1-2-4(14)5(6)7(10)11/h1-2,14H,(H,10,11)
InChIKeyUPVZAWMGVSMEBO-UHFFFAOYSA-N
XLogP2.24
TPSA80.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.63
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-cyano-3-nitrobenzoic acid
CID 131489315
3-chloro-2-fluoro-6-nitrobenzoic acid
CID 130848879
2,6-dihydroxy-3-nitrobenzoic acid
CID 11171618
3-chloro-4-nitrobenzene-1,2-diol
CID 68960315
2-chloro-6-nitrobenzoic acid
CID 170923318
1-(6-bromo-2-chloro-3-nitrophenyl)ethanone
CID 131490838
2-chloro-1-(2-chloro-6-methyl-3-nitrophenyl)ethanone
CID 131434082
6-amino-2-chloro-3-nitrophenol
CID 101332030
2,3-dichloro-4-methyl-6-nitrobenzoic acid
CID 87869855
3-amino-2-chloro-4-nitrobenzoic acid
CID 10488942
2-(2,6-dichloro-3-nitrophenyl)acetic acid
CID 54265437
2-chloro-3-fluoro-4-nitrobenzoic acid
CID 119001973

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-nitro-6-sulfanylbenzoic acid?
The IUPAC name of 2-chloro-3-nitro-6-sulfanylbenzoic acid (CID 142192680) is 2-chloro-3-nitro-6-sulfanylbenzoic acid.
What is the SMILES notation for 2-chloro-3-nitro-6-sulfanylbenzoic acid?
The canonical SMILES for 2-chloro-3-nitro-6-sulfanylbenzoic acid is O=C(O)c1c(S)ccc([N+](=O)[O-])c1Cl.
What is the InChIKey of 2-chloro-3-nitro-6-sulfanylbenzoic acid?
The InChIKey is UPVZAWMGVSMEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClNO4S/c8-6-3(9(12)13)1-2-4(14)5(6)7(10)11/h1-2,14H,(H,10,11).
What are the key properties of 2-chloro-3-nitro-6-sulfanylbenzoic acid?
2-chloro-3-nitro-6-sulfanylbenzoic acid has a molecular weight of 233.63 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-nitro-6-sulfanylbenzoic acid is sourced from PubChem (CID 142192680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).