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

C13H8ClNO4S — CID 63089661

IUPAC3-chloro-4-(2-nitrophenyl)sulfanylbenzoic acid
SMILESO=C(O)c1ccc(Sc2ccccc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C13H8ClNO4S/c14-9-7-8(13(16)17)5-6-11(9)20-12-4-2-1-3-10(12)15(18)19/h1-7H,(H,16,17)
InChIKeyRZYUGRIYGWTXLC-UHFFFAOYSA-N
MW309.73 g/mol
LogP4.10
Rot. Bonds4

About 3-chloro-4-(2-nitrophenyl)sulfanylbenzoic acid

3-chloro-4-(2-nitrophenyl)sulfanylbenzoic acid (PubChem CID 63089661) has the molecular formula C13H8ClNO4S and a molecular weight of 309.73 g/mol. Its IUPAC name is 3-chloro-4-(2-nitrophenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name3-chloro-4-(2-nitrophenyl)sulfanylbenzoic acid
PubChem CID63089661
Molecular FormulaC13H8ClNO4S
Molecular Weight309.73 g/mol
Exact Mass308.99
IUPAC Name3-chloro-4-(2-nitrophenyl)sulfanylbenzoic acid
SMILESO=C(O)c1ccc(Sc2ccccc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C13H8ClNO4S/c14-9-7-8(13(16)17)5-6-11(9)20-12-4-2-1-3-10(12)15(18)19/h1-7H,(H,16,17)
InChIKeyRZYUGRIYGWTXLC-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-chloro-4-(2-nitrophenyl)sulfanylphenyl]ethanone
CID 62910973
4-(2-methylphenyl)sulfanyl-3-nitrobenzoic acid
CID 1249086
4-chloro-2-(2-nitrophenyl)sulfanylbenzoic acid
CID 63083195
N-[[3-chloro-4-(2-nitrophenyl)sulfanylphenyl]methyl]ethanamine
CID 81160174
1-(3,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanylethanone
CID 43801532
2-(4-carbamoyl-2-nitrophenyl)sulfanylbenzoic acid
CID 5239281
3-(2-nitrophenyl)sulfanylpyridine-4-carboxylic acid
CID 114289002
4-(2-hydroxyphenyl)sulfanyl-3-nitrobenzamide
CID 62026502
2-[4-(2-fluorophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid
CID 45318774
2-bromo-3-fluoro-4-(2-nitrophenyl)sulfanylbenzoic acid
CID 107540835
4-chloro-N-[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]benzamide
CID 2818597
2-(5-chloro-2-methyl-4-nitrophenyl)sulfanylbenzoic acid
CID 115555496

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-nitrophenyl)sulfanylbenzoic acid?
The IUPAC name of 3-chloro-4-(2-nitrophenyl)sulfanylbenzoic acid (CID 63089661) is 3-chloro-4-(2-nitrophenyl)sulfanylbenzoic acid.
What is the SMILES notation for 3-chloro-4-(2-nitrophenyl)sulfanylbenzoic acid?
The canonical SMILES for 3-chloro-4-(2-nitrophenyl)sulfanylbenzoic acid is O=C(O)c1ccc(Sc2ccccc2[N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-4-(2-nitrophenyl)sulfanylbenzoic acid?
The InChIKey is RZYUGRIYGWTXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO4S/c14-9-7-8(13(16)17)5-6-11(9)20-12-4-2-1-3-10(12)15(18)19/h1-7H,(H,16,17).
What are the key properties of 3-chloro-4-(2-nitrophenyl)sulfanylbenzoic acid?
3-chloro-4-(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 3-chloro-4-(2-nitrophenyl)sulfanylbenzoic acid is sourced from PubChem (CID 63089661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).