4-chloro-2-[[4-(3,4-dichlorophenyl)sulfanyl-3-nitrophenyl]methyl]benzoic acid

C20H12Cl3NO4S — CID 162654032

IUPAC4-chloro-2-[[4-(3,4-dichlorophenyl)sulfanyl-3-nitrophenyl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1Cc1ccc(Sc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H12Cl3NO4S/c21-13-2-4-15(20(25)26)12(9-13)7-11-1-6-19(18(8-11)24(27)28)29-14-3-5-16(22)17(23)10-14/h1-6,8-10H,7H2,(H,25,26)
InChIKeyMATHOPWGYGOOKM-UHFFFAOYSA-N
MW468.75 g/mol
LogP7.00
Rot. Bonds6

About 4-chloro-2-[[4-(3,4-dichlorophenyl)sulfanyl-3-nitrophenyl]methyl]benzoic acid

4-chloro-2-[[4-(3,4-dichlorophenyl)sulfanyl-3-nitrophenyl]methyl]benzoic acid (PubChem CID 162654032) has the molecular formula C20H12Cl3NO4S and a molecular weight of 468.75 g/mol. Its IUPAC name is 4-chloro-2-[[4-(3,4-dichlorophenyl)sulfanyl-3-nitrophenyl]methyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[[4-(3,4-dichlorophenyl)sulfanyl-3-nitrophenyl]methyl]benzoic acid
PubChem CID162654032
Molecular FormulaC20H12Cl3NO4S
Molecular Weight468.75 g/mol
Exact Mass466.96
IUPAC Name4-chloro-2-[[4-(3,4-dichlorophenyl)sulfanyl-3-nitrophenyl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1Cc1ccc(Sc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H12Cl3NO4S/c21-13-2-4-15(20(25)26)12(9-13)7-11-1-6-19(18(8-11)24(27)28)29-14-3-5-16(22)17(23)10-14/h1-6,8-10H,7H2,(H,25,26)
InChIKeyMATHOPWGYGOOKM-UHFFFAOYSA-N
XLogP7.00
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.75
LogP ≤ 57.00
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[4-(3,4-dichlorophenyl)sulfanyl-3-nitrophenyl]methyl]benzoic acid?
The IUPAC name of 4-chloro-2-[[4-(3,4-dichlorophenyl)sulfanyl-3-nitrophenyl]methyl]benzoic acid (CID 162654032) is 4-chloro-2-[[4-(3,4-dichlorophenyl)sulfanyl-3-nitrophenyl]methyl]benzoic acid.
What is the SMILES notation for 4-chloro-2-[[4-(3,4-dichlorophenyl)sulfanyl-3-nitrophenyl]methyl]benzoic acid?
The canonical SMILES for 4-chloro-2-[[4-(3,4-dichlorophenyl)sulfanyl-3-nitrophenyl]methyl]benzoic acid is O=C(O)c1ccc(Cl)cc1Cc1ccc(Sc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-2-[[4-(3,4-dichlorophenyl)sulfanyl-3-nitrophenyl]methyl]benzoic acid?
The InChIKey is MATHOPWGYGOOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl3NO4S/c21-13-2-4-15(20(25)26)12(9-13)7-11-1-6-19(18(8-11)24(27)28)29-14-3-5-16(22)17(23)10-14/h1-6,8-10H,7H2,(H,25,26).
What are the key properties of 4-chloro-2-[[4-(3,4-dichlorophenyl)sulfanyl-3-nitrophenyl]methyl]benzoic acid?
4-chloro-2-[[4-(3,4-dichlorophenyl)sulfanyl-3-nitrophenyl]methyl]benzoic acid has a molecular weight of 468.75 g/mol, XLogP of 7.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[4-(3,4-dichlorophenyl)sulfanyl-3-nitrophenyl]methyl]benzoic acid is sourced from PubChem (CID 162654032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).