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

C21H10Cl2F3NO5S — CID 162669826

IUPAC2-[4-(3,4-dichlorophenyl)sulfanyl-3-nitrobenzoyl]-4-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C(F)(F)F)cc1C(=O)c1ccc(Sc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H10Cl2F3NO5S/c22-15-5-3-12(9-16(15)23)33-18-6-1-10(7-17(18)27(31)32)19(28)14-8-11(21(24,25)26)2-4-13(14)20(29)30/h1-9H,(H,29,30)
InChIKeyQEARHQOMGMXBFX-UHFFFAOYSA-N
MW516.28 g/mol
LogP7.00
Rot. Bonds6

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

2-[4-(3,4-dichlorophenyl)sulfanyl-3-nitrobenzoyl]-4-(trifluoromethyl)benzoic acid (PubChem CID 162669826) has the molecular formula C21H10Cl2F3NO5S and a molecular weight of 516.28 g/mol. Its IUPAC name is 2-[4-(3,4-dichlorophenyl)sulfanyl-3-nitrobenzoyl]-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[4-(3,4-dichlorophenyl)sulfanyl-3-nitrobenzoyl]-4-(trifluoromethyl)benzoic acid
PubChem CID162669826
Molecular FormulaC21H10Cl2F3NO5S
Molecular Weight516.28 g/mol
Exact Mass514.96
IUPAC Name2-[4-(3,4-dichlorophenyl)sulfanyl-3-nitrobenzoyl]-4-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C(F)(F)F)cc1C(=O)c1ccc(Sc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H10Cl2F3NO5S/c22-15-5-3-12(9-16(15)23)33-18-6-1-10(7-17(18)27(31)32)19(28)14-8-11(21(24,25)26)2-4-13(14)20(29)30/h1-9H,(H,29,30)
InChIKeyQEARHQOMGMXBFX-UHFFFAOYSA-N
XLogP7.00
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.28
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-nitrobenzoyl]-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[4-(3,4-dichlorophenyl)sulfanyl-3-nitrobenzoyl]-4-(trifluoromethyl)benzoic acid (CID 162669826) is 2-[4-(3,4-dichlorophenyl)sulfanyl-3-nitrobenzoyl]-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[4-(3,4-dichlorophenyl)sulfanyl-3-nitrobenzoyl]-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[4-(3,4-dichlorophenyl)sulfanyl-3-nitrobenzoyl]-4-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(C(F)(F)F)cc1C(=O)c1ccc(Sc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-(3,4-dichlorophenyl)sulfanyl-3-nitrobenzoyl]-4-(trifluoromethyl)benzoic acid?
The InChIKey is QEARHQOMGMXBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10Cl2F3NO5S/c22-15-5-3-12(9-16(15)23)33-18-6-1-10(7-17(18)27(31)32)19(28)14-8-11(21(24,25)26)2-4-13(14)20(29)30/h1-9H,(H,29,30).
What are the key properties of 2-[4-(3,4-dichlorophenyl)sulfanyl-3-nitrobenzoyl]-4-(trifluoromethyl)benzoic acid?
2-[4-(3,4-dichlorophenyl)sulfanyl-3-nitrobenzoyl]-4-(trifluoromethyl)benzoic acid has a molecular weight of 516.28 g/mol, XLogP of 7.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dichlorophenyl)sulfanyl-3-nitrobenzoyl]-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 162669826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).