4-chloro-2-(2-nitrophenyl)sulfanylbenzoic acid

C13H8ClNO4S — CID 63083195

IUPAC4-chloro-2-(2-nitrophenyl)sulfanylbenzoic acid
SMILESO=C(O)c1ccc(Cl)cc1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H8ClNO4S/c14-8-5-6-9(13(16)17)12(7-8)20-11-4-2-1-3-10(11)15(18)19/h1-7H,(H,16,17)
InChIKeyXDERQSJAVKPONH-UHFFFAOYSA-N
MW309.73 g/mol
LogP4.10
Rot. Bonds4

About 4-chloro-2-(2-nitrophenyl)sulfanylbenzoic acid

4-chloro-2-(2-nitrophenyl)sulfanylbenzoic acid (PubChem CID 63083195) has the molecular formula C13H8ClNO4S and a molecular weight of 309.73 g/mol. Its IUPAC name is 4-chloro-2-(2-nitrophenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-chloro-2-(2-nitrophenyl)sulfanylbenzoic acid
PubChem CID63083195
Molecular FormulaC13H8ClNO4S
Molecular Weight309.73 g/mol
Exact Mass308.99
IUPAC Name4-chloro-2-(2-nitrophenyl)sulfanylbenzoic acid
SMILESO=C(O)c1ccc(Cl)cc1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H8ClNO4S/c14-8-5-6-9(13(16)17)12(7-8)20-11-4-2-1-3-10(11)15(18)19/h1-7H,(H,16,17)
InChIKeyXDERQSJAVKPONH-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-(2-nitrophenyl)sulfanylpyridine-4-carboxylic acid
CID 114289002
3-chloro-4-(2-nitrophenyl)sulfanylbenzoic acid
CID 63089661
2-(5-chloro-2-methyl-4-nitrophenyl)sulfanylbenzoic acid
CID 115555496
2-bromo-3-fluoro-4-(2-nitrophenyl)sulfanylbenzoic acid
CID 107540835
4-chloro-2-[(2-nitrobenzoyl)amino]benzoic acid
CID 45436116
2-(4-carbamoyl-2-nitrophenyl)sulfanylbenzoic acid
CID 5239281
2-(4-chloro-2-nitrophenyl)sulfanyl-5-methoxybenzoic acid
CID 24749717
4-chloro-2-pyridin-2-ylsulfanylbenzoic acid
CID 63083040
2-(3-chlorophenyl)sulfanyl-3-nitrobenzoic acid
CID 115932593
1-[3-chloro-4-(2-nitrophenyl)sulfanylphenyl]ethanone
CID 62910973
2-(2-carboxy-5-chlorophenyl)sulfanyl-5-fluorobenzoic acid
CID 69044270
benzene;2-nitrobenzoic acid
CID 19891435

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-nitrophenyl)sulfanylbenzoic acid?
The IUPAC name of 4-chloro-2-(2-nitrophenyl)sulfanylbenzoic acid (CID 63083195) is 4-chloro-2-(2-nitrophenyl)sulfanylbenzoic acid.
What is the SMILES notation for 4-chloro-2-(2-nitrophenyl)sulfanylbenzoic acid?
The canonical SMILES for 4-chloro-2-(2-nitrophenyl)sulfanylbenzoic acid is O=C(O)c1ccc(Cl)cc1Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-2-(2-nitrophenyl)sulfanylbenzoic acid?
The InChIKey is XDERQSJAVKPONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO4S/c14-8-5-6-9(13(16)17)12(7-8)20-11-4-2-1-3-10(11)15(18)19/h1-7H,(H,16,17).
What are the key properties of 4-chloro-2-(2-nitrophenyl)sulfanylbenzoic acid?
4-chloro-2-(2-nitrophenyl)sulfanylbenzoic 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 4-chloro-2-(2-nitrophenyl)sulfanylbenzoic acid is sourced from PubChem (CID 63083195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).