3-chloro-2-(2-methylphenyl)sulfanyl-5-nitrobenzoic acid

C14H10ClNO4S — CID 107191553

IUPAC3-chloro-2-(2-methylphenyl)sulfanyl-5-nitrobenzoic acid
SMILESCc1ccccc1Sc1c(Cl)cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C14H10ClNO4S/c1-8-4-2-3-5-12(8)21-13-10(14(17)18)6-9(16(19)20)7-11(13)15/h2-7H,1H3,(H,17,18)
InChIKeyQXDBOCXZCMCQPJ-UHFFFAOYSA-N
MW323.76 g/mol
LogP4.41
Rot. Bonds4

About 3-chloro-2-(2-methylphenyl)sulfanyl-5-nitrobenzoic acid

3-chloro-2-(2-methylphenyl)sulfanyl-5-nitrobenzoic acid (PubChem CID 107191553) has the molecular formula C14H10ClNO4S and a molecular weight of 323.76 g/mol. Its IUPAC name is 3-chloro-2-(2-methylphenyl)sulfanyl-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-chloro-2-(2-methylphenyl)sulfanyl-5-nitrobenzoic acid
PubChem CID107191553
Molecular FormulaC14H10ClNO4S
Molecular Weight323.76 g/mol
Exact Mass323.00
IUPAC Name3-chloro-2-(2-methylphenyl)sulfanyl-5-nitrobenzoic acid
SMILESCc1ccccc1Sc1c(Cl)cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C14H10ClNO4S/c1-8-4-2-3-5-12(8)21-13-10(14(17)18)6-9(16(19)20)7-11(13)15/h2-7H,1H3,(H,17,18)
InChIKeyQXDBOCXZCMCQPJ-UHFFFAOYSA-N
XLogP4.41
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.76
LogP ≤ 54.41
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'}

Analyze 3-chloro-2-(2-methylphenyl)sulfanyl-5-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzoic acid
CID 107191648
3-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitrobenzoic acid
CID 107191646
3-(2-methylphenyl)sulfanyl-2-nitrobenzoic acid
CID 115542640
2-(2-methyl-5-nitrophenyl)sulfanylbenzoic acid
CID 46867676
3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoic acid
CID 107191510
3-chloro-5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
CID 107191488
2-(5-chloro-2-methyl-4-nitrophenyl)sulfanylbenzoic acid
CID 115555496
3-chloro-2-cyclopentylsulfanyl-5-nitrobenzoic acid
CID 107191608
3-chloro-2-cyclohexylsulfanyl-5-nitrobenzoic acid
CID 107191557
5-amino-3-chloro-2-(2-chlorophenyl)sulfanylbenzoic acid
CID 107198419
4-(2-methylphenyl)sulfanyl-3-nitrobenzoic acid
CID 1249086
2-fluoro-3-methyl-5-nitrobenzoic acid
CID 80701808

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-methylphenyl)sulfanyl-5-nitrobenzoic acid?
The IUPAC name of 3-chloro-2-(2-methylphenyl)sulfanyl-5-nitrobenzoic acid (CID 107191553) is 3-chloro-2-(2-methylphenyl)sulfanyl-5-nitrobenzoic acid.
What is the SMILES notation for 3-chloro-2-(2-methylphenyl)sulfanyl-5-nitrobenzoic acid?
The canonical SMILES for 3-chloro-2-(2-methylphenyl)sulfanyl-5-nitrobenzoic acid is Cc1ccccc1Sc1c(Cl)cc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 3-chloro-2-(2-methylphenyl)sulfanyl-5-nitrobenzoic acid?
The InChIKey is QXDBOCXZCMCQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO4S/c1-8-4-2-3-5-12(8)21-13-10(14(17)18)6-9(16(19)20)7-11(13)15/h2-7H,1H3,(H,17,18).
What are the key properties of 3-chloro-2-(2-methylphenyl)sulfanyl-5-nitrobenzoic acid?
3-chloro-2-(2-methylphenyl)sulfanyl-5-nitrobenzoic acid has a molecular weight of 323.76 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-methylphenyl)sulfanyl-5-nitrobenzoic acid is sourced from PubChem (CID 107191553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).