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

C13H8ClNO4S — CID 115932593

IUPAC2-(3-chlorophenyl)sulfanyl-3-nitrobenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1Sc1cccc(Cl)c1
InChIInChI=1S/C13H8ClNO4S/c14-8-3-1-4-9(7-8)20-12-10(13(16)17)5-2-6-11(12)15(18)19/h1-7H,(H,16,17)
InChIKeyLQMGPDYFRQIEAO-UHFFFAOYSA-N
MW309.73 g/mol
LogP4.10
Rot. Bonds4

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

2-(3-chlorophenyl)sulfanyl-3-nitrobenzoic acid (PubChem CID 115932593) has the molecular formula C13H8ClNO4S and a molecular weight of 309.73 g/mol. Its IUPAC name is 2-(3-chlorophenyl)sulfanyl-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-(3-chlorophenyl)sulfanyl-3-nitrobenzoic acid
PubChem CID115932593
Molecular FormulaC13H8ClNO4S
Molecular Weight309.73 g/mol
Exact Mass308.99
IUPAC Name2-(3-chlorophenyl)sulfanyl-3-nitrobenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1Sc1cccc(Cl)c1
InChIInChI=1S/C13H8ClNO4S/c14-8-3-1-4-9(7-8)20-12-10(13(16)17)5-2-6-11(12)15(18)19/h1-7H,(H,16,17)
InChIKeyLQMGPDYFRQIEAO-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

3-(3-chlorophenyl)sulfanyl-2-nitrobenzoic acid
CID 115542653
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-nitrobenzoic acid
CID 115932586
2-[(3-chloro-2-pyridinyl)sulfanyl]-3-nitrobenzoic acid
CID 115932605
2-(2-bromophenyl)sulfanyl-3-nitrobenzoic acid
CID 610867
5-(3-chlorophenyl)sulfanyl-2-nitroaniline
CID 106752211
4-chloro-2-(2-nitrophenyl)sulfanylbenzoic acid
CID 63083195
2-(4-chlorophenyl)sulfanyl-3-nitrophenol
CID 91875640
2-[2-(2-carboxyethyl)phenyl]sulfanyl-3-nitrobenzoic acid
CID 50852656
2-[(3-bromo-2-pyridinyl)sulfanyl]-3-nitrobenzoic acid
CID 115932602
4-(3-chlorophenyl)sulfanyl-2-methylbenzoic acid
CID 81294140
benzene;2-nitrobenzoic acid
CID 19891435
3-(3-chlorophenyl)sulfanylbenzoic acid
CID 15727819

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)sulfanyl-3-nitrobenzoic acid?
The IUPAC name of 2-(3-chlorophenyl)sulfanyl-3-nitrobenzoic acid (CID 115932593) is 2-(3-chlorophenyl)sulfanyl-3-nitrobenzoic acid.
What is the SMILES notation for 2-(3-chlorophenyl)sulfanyl-3-nitrobenzoic acid?
The canonical SMILES for 2-(3-chlorophenyl)sulfanyl-3-nitrobenzoic acid is O=C(O)c1cccc([N+](=O)[O-])c1Sc1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)sulfanyl-3-nitrobenzoic acid?
The InChIKey is LQMGPDYFRQIEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO4S/c14-8-3-1-4-9(7-8)20-12-10(13(16)17)5-2-6-11(12)15(18)19/h1-7H,(H,16,17).
What are the key properties of 2-(3-chlorophenyl)sulfanyl-3-nitrobenzoic acid?
2-(3-chlorophenyl)sulfanyl-3-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 2-(3-chlorophenyl)sulfanyl-3-nitrobenzoic acid is sourced from PubChem (CID 115932593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).