3-[(4-chlorophenyl)methylsulfanyl]-4-nitrobenzoic acid

C14H10ClNO4S — CID 114790124

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(SCc2ccc(Cl)cc2)c1
InChIInChI=1S/C14H10ClNO4S/c15-11-4-1-9(2-5-11)8-21-13-7-10(14(17)18)3-6-12(13)16(19)20/h1-7H,8H2,(H,17,18)
InChIKeyGETPFUBCLJPWSF-UHFFFAOYSA-N
MW323.76 g/mol
LogP4.24
Rot. Bonds5

About 3-[(4-chlorophenyl)methylsulfanyl]-4-nitrobenzoic acid

3-[(4-chlorophenyl)methylsulfanyl]-4-nitrobenzoic acid (PubChem CID 114790124) has the molecular formula C14H10ClNO4S and a molecular weight of 323.76 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-4-nitrobenzoic acid
PubChem CID114790124
Molecular FormulaC14H10ClNO4S
Molecular Weight323.76 g/mol
Exact Mass323.00
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(SCc2ccc(Cl)cc2)c1
InChIInChI=1S/C14H10ClNO4S/c15-11-4-1-9(2-5-11)8-21-13-7-10(14(17)18)3-6-12(13)16(19)20/h1-7H,8H2,(H,17,18)
InChIKeyGETPFUBCLJPWSF-UHFFFAOYSA-N
XLogP4.24
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.76
LogP ≤ 54.24
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-[(4-chlorophenyl)methylsulfanyl]-4-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

4-fluoro-3-[(4-nitrophenyl)methylsulfanyl]benzoic acid
CID 80555047
4-fluoro-3-[(2-nitrophenyl)methylsulfanyl]benzoic acid
CID 80555186
2-[(4-chlorophenyl)methylsulfanyl]-4-nitrobenzoic acid
CID 114790123
2-[(5-chloro-2-nitrophenyl)methylsulfanyl]phenol
CID 79494947
4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorobenzoic acid
CID 114790147
4-(2-chloroethylsulfanyl)-3-nitrobenzoic acid
CID 67241677
2,6-bis[(4-chlorophenyl)methylsulfanyl]-3-nitropyridine
CID 16654160
3-chloro-4-(2-nitrophenyl)sulfanylbenzoic acid
CID 63089661
(5-chloro-2-nitrophenyl)-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4065405
4-benzylsulfanyl-3-fluorobenzoic acid
CID 55106473
4-(4-chloro-2-fluorophenyl)-3-nitrobenzoic acid
CID 115512561
2-benzylsulfanyl-1-nitro-4-phenylmethoxybenzene
CID 67063443

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-4-nitrobenzoic acid?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-4-nitrobenzoic acid (CID 114790124) is 3-[(4-chlorophenyl)methylsulfanyl]-4-nitrobenzoic acid.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-4-nitrobenzoic acid?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-4-nitrobenzoic acid is O=C(O)c1ccc([N+](=O)[O-])c(SCc2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-4-nitrobenzoic acid?
The InChIKey is GETPFUBCLJPWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO4S/c15-11-4-1-9(2-5-11)8-21-13-7-10(14(17)18)3-6-12(13)16(19)20/h1-7H,8H2,(H,17,18).
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-4-nitrobenzoic acid?
3-[(4-chlorophenyl)methylsulfanyl]-4-nitrobenzoic acid has a molecular weight of 323.76 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-4-nitrobenzoic acid is sourced from PubChem (CID 114790124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).