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

C21H12Cl2F3NO4S — CID 162662476

IUPAC2-[[4-(3,4-dichlorophenyl)sulfanyl-3-nitrophenyl]methyl]-4-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C(F)(F)F)cc1Cc1ccc(Sc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H12Cl2F3NO4S/c22-16-5-3-14(10-17(16)23)32-19-6-1-11(8-18(19)27(30)31)7-12-9-13(21(24,25)26)2-4-15(12)20(28)29/h1-6,8-10H,7H2,(H,28,29)
InChIKeyDCOIPDKHBSDOIX-UHFFFAOYSA-N
MW502.30 g/mol
LogP7.36
Rot. Bonds6

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

2-[[4-(3,4-dichlorophenyl)sulfanyl-3-nitrophenyl]methyl]-4-(trifluoromethyl)benzoic acid (PubChem CID 162662476) has the molecular formula C21H12Cl2F3NO4S and a molecular weight of 502.30 g/mol. Its IUPAC name is 2-[[4-(3,4-dichlorophenyl)sulfanyl-3-nitrophenyl]methyl]-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[[4-(3,4-dichlorophenyl)sulfanyl-3-nitrophenyl]methyl]-4-(trifluoromethyl)benzoic acid
PubChem CID162662476
Molecular FormulaC21H12Cl2F3NO4S
Molecular Weight502.30 g/mol
Exact Mass500.98
IUPAC Name2-[[4-(3,4-dichlorophenyl)sulfanyl-3-nitrophenyl]methyl]-4-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C(F)(F)F)cc1Cc1ccc(Sc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H12Cl2F3NO4S/c22-16-5-3-14(10-17(16)23)32-19-6-1-11(8-18(19)27(30)31)7-12-9-13(21(24,25)26)2-4-15(12)20(28)29/h1-6,8-10H,7H2,(H,28,29)
InChIKeyDCOIPDKHBSDOIX-UHFFFAOYSA-N
XLogP7.36
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.30
LogP ≤ 57.36
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 2-[[4-(3,4-dichlorophenyl)sulfanyl-3-nitrophenyl]methyl]-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[[4-(3,4-dichlorophenyl)sulfanyl-3-nitrophenyl]methyl]-4-(trifluoromethyl)benzoic acid (CID 162662476) is 2-[[4-(3,4-dichlorophenyl)sulfanyl-3-nitrophenyl]methyl]-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[[4-(3,4-dichlorophenyl)sulfanyl-3-nitrophenyl]methyl]-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[[4-(3,4-dichlorophenyl)sulfanyl-3-nitrophenyl]methyl]-4-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(C(F)(F)F)cc1Cc1ccc(Sc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[[4-(3,4-dichlorophenyl)sulfanyl-3-nitrophenyl]methyl]-4-(trifluoromethyl)benzoic acid?
The InChIKey is DCOIPDKHBSDOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2F3NO4S/c22-16-5-3-14(10-17(16)23)32-19-6-1-11(8-18(19)27(30)31)7-12-9-13(21(24,25)26)2-4-15(12)20(28)29/h1-6,8-10H,7H2,(H,28,29).
What are the key properties of 2-[[4-(3,4-dichlorophenyl)sulfanyl-3-nitrophenyl]methyl]-4-(trifluoromethyl)benzoic acid?
2-[[4-(3,4-dichlorophenyl)sulfanyl-3-nitrophenyl]methyl]-4-(trifluoromethyl)benzoic acid has a molecular weight of 502.30 g/mol, XLogP of 7.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4-dichlorophenyl)sulfanyl-3-nitrophenyl]methyl]-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 162662476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).