3-(3-chlorophenyl)sulfanyl-2-nitrobenzoic acid

C13H8ClNO4S — CID 115542653

IUPAC3-(3-chlorophenyl)sulfanyl-2-nitrobenzoic acid
SMILESO=C(O)c1cccc(Sc2cccc(Cl)c2)c1[N+](=O)[O-]
InChIInChI=1S/C13H8ClNO4S/c14-8-3-1-4-9(7-8)20-11-6-2-5-10(13(16)17)12(11)15(18)19/h1-7H,(H,16,17)
InChIKeyLEPGYTDMVAHQHA-UHFFFAOYSA-N
MW309.73 g/mol
LogP4.10
Rot. Bonds4

About 3-(3-chlorophenyl)sulfanyl-2-nitrobenzoic acid

3-(3-chlorophenyl)sulfanyl-2-nitrobenzoic acid (PubChem CID 115542653) has the molecular formula C13H8ClNO4S and a molecular weight of 309.73 g/mol. Its IUPAC name is 3-(3-chlorophenyl)sulfanyl-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-(3-chlorophenyl)sulfanyl-2-nitrobenzoic acid
PubChem CID115542653
Molecular FormulaC13H8ClNO4S
Molecular Weight309.73 g/mol
Exact Mass308.99
IUPAC Name3-(3-chlorophenyl)sulfanyl-2-nitrobenzoic acid
SMILESO=C(O)c1cccc(Sc2cccc(Cl)c2)c1[N+](=O)[O-]
InChIInChI=1S/C13H8ClNO4S/c14-8-3-1-4-9(7-8)20-11-6-2-5-10(13(16)17)12(11)15(18)19/h1-7H,(H,16,17)
InChIKeyLEPGYTDMVAHQHA-UHFFFAOYSA-N
XLogP4.10
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.73
LogP ≤ 54.10
H-Bond Donors ≤ 51
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'}

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Related Compounds

1-(3-chlorophenyl)sulfanyl-3-fluoro-2-nitrobenzene
CID 62689653
2-(3-chlorophenyl)sulfanyl-3-nitrobenzoic acid
CID 115932593
2-bromo-5-(3-chloro-2-nitrophenyl)sulfanylbenzoic acid
CID 104835519
5-(3-chloro-2-nitrophenyl)sulfanyl-2-methylbenzoic acid
CID 104835522
3-(2-methylphenyl)sulfanyl-2-nitrobenzoic acid
CID 115542640
3-[(3-chloro-2-pyridinyl)sulfanyl]-2-nitrobenzoic acid
CID 115542669
5-amino-2-(3-chlorophenyl)sulfanylbenzoic acid
CID 62646131
2-(3-chlorophenyl)sulfanyl-5-fluorobenzoic acid
CID 63673346
2-(3-methylphenyl)sulfanylbenzoic acid;2-(4-nitrophenyl)sulfanylbenzoic acid
CID 170788133
4-(3-chlorophenyl)sulfanyl-2-methylbenzoic acid
CID 81294140
3-(3-chlorophenyl)sulfanylbenzoic acid
CID 15727819
2-(3-chlorophenyl)sulfanylbenzenethiol
CID 57165343

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)sulfanyl-2-nitrobenzoic acid?
The IUPAC name of 3-(3-chlorophenyl)sulfanyl-2-nitrobenzoic acid (CID 115542653) is 3-(3-chlorophenyl)sulfanyl-2-nitrobenzoic acid.
What is the SMILES notation for 3-(3-chlorophenyl)sulfanyl-2-nitrobenzoic acid?
The canonical SMILES for 3-(3-chlorophenyl)sulfanyl-2-nitrobenzoic acid is O=C(O)c1cccc(Sc2cccc(Cl)c2)c1[N+](=O)[O-].
What is the InChIKey of 3-(3-chlorophenyl)sulfanyl-2-nitrobenzoic acid?
The InChIKey is LEPGYTDMVAHQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO4S/c14-8-3-1-4-9(7-8)20-11-6-2-5-10(13(16)17)12(11)15(18)19/h1-7H,(H,16,17).
What are the key properties of 3-(3-chlorophenyl)sulfanyl-2-nitrobenzoic acid?
3-(3-chlorophenyl)sulfanyl-2-nitrobenzoic acid has a molecular weight of 309.73 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)sulfanyl-2-nitrobenzoic acid is sourced from PubChem (CID 115542653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).