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

C20H12ClNO5S — CID 2797587

IUPAC2-[4-(4-chlorophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H12ClNO5S/c21-13-6-8-14(9-7-13)28-18-10-5-12(11-17(18)22(26)27)19(23)15-3-1-2-4-16(15)20(24)25/h1-11H,(H,24,25)
InChIKeyPPIPRCBNQISFCA-UHFFFAOYSA-N
MW413.84 g/mol
LogP5.33
Rot. Bonds6

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

2-[4-(4-chlorophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid (PubChem CID 2797587) has the molecular formula C20H12ClNO5S and a molecular weight of 413.84 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid
PubChem CID2797587
Molecular FormulaC20H12ClNO5S
Molecular Weight413.84 g/mol
Exact Mass413.01
IUPAC Name2-[4-(4-chlorophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H12ClNO5S/c21-13-6-8-14(9-7-13)28-18-10-5-12(11-17(18)22(26)27)19(23)15-3-1-2-4-16(15)20(24)25/h1-11H,(H,24,25)
InChIKeyPPIPRCBNQISFCA-UHFFFAOYSA-N
XLogP5.33
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.84
LogP ≤ 55.33
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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Related Compounds

CID 2797588
CID 2797588
CID 2797589
CID 2797589
CID 71718227
CID 71718227
CID 162654032
CID 162654032
CID 162662476
CID 162662476
CID 2797518
CID 2797518
CID 71569551
CID 71569551
CID 162669826
CID 162669826
CID 10025062
CID 10025062
CID 10251703
CID 10251703
CID 45318659
CID 45318659
CID 45318774
CID 45318774

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid (CID 2797587) is 2-[4-(4-chlorophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid.
What is the SMILES notation for 2-[4-(4-chlorophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid is O=C(O)c1ccccc1C(=O)c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-(4-chlorophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid?
The InChIKey is PPIPRCBNQISFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClNO5S/c21-13-6-8-14(9-7-13)28-18-10-5-12(11-17(18)22(26)27)19(23)15-3-1-2-4-16(15)20(24)25/h1-11H,(H,24,25).
What are the key properties of 2-[4-(4-chlorophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid?
2-[4-(4-chlorophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid has a molecular weight of 413.84 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid is sourced from PubChem (CID 2797587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).