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

C20H11Cl2NO5S — CID 147616011

IUPAC2-[4-(3,4-dichlorophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)c1ccc(Sc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H11Cl2NO5S/c21-15-7-6-12(10-16(15)22)29-18-8-5-11(9-17(18)23(27)28)19(24)13-3-1-2-4-14(13)20(25)26/h1-10H,(H,25,26)
InChIKeyGCYDMQIFMKELNV-UHFFFAOYSA-N
MW448.28 g/mol
LogP5.98
Rot. Bonds6

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

2-[4-(3,4-dichlorophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid (PubChem CID 147616011) has the molecular formula C20H11Cl2NO5S and a molecular weight of 448.28 g/mol. Its IUPAC name is 2-[4-(3,4-dichlorophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid.

Molecular Properties

Compound Name2-[4-(3,4-dichlorophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid
PubChem CID147616011
Molecular FormulaC20H11Cl2NO5S
Molecular Weight448.28 g/mol
Exact Mass446.97
IUPAC Name2-[4-(3,4-dichlorophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)c1ccc(Sc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H11Cl2NO5S/c21-15-7-6-12(10-16(15)22)29-18-8-5-11(9-17(18)23(27)28)19(24)13-3-1-2-4-14(13)20(25)26/h1-10H,(H,25,26)
InChIKeyGCYDMQIFMKELNV-UHFFFAOYSA-N
XLogP5.98
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.28
LogP ≤ 55.98
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]benzoic acid?
The IUPAC name of 2-[4-(3,4-dichlorophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid (CID 147616011) is 2-[4-(3,4-dichlorophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid.
What is the SMILES notation for 2-[4-(3,4-dichlorophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid?
The canonical SMILES for 2-[4-(3,4-dichlorophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid is O=C(O)c1ccccc1C(=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]benzoic acid?
The InChIKey is GCYDMQIFMKELNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl2NO5S/c21-15-7-6-12(10-16(15)22)29-18-8-5-11(9-17(18)23(27)28)19(24)13-3-1-2-4-14(13)20(25)26/h1-10H,(H,25,26).
What are the key properties of 2-[4-(3,4-dichlorophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid?
2-[4-(3,4-dichlorophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid has a molecular weight of 448.28 g/mol, XLogP of 5.98, 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]benzoic acid is sourced from PubChem (CID 147616011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).