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

C21H13NO7S — CID 10251703

IUPAC2-[4-(4-carboxyphenyl)sulfanyl-3-nitrobenzoyl]benzoic acid
SMILESO=C(O)c1ccc(Sc2ccc(C(=O)c3ccccc3C(=O)O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H13NO7S/c23-19(15-3-1-2-4-16(15)21(26)27)13-7-10-18(17(11-13)22(28)29)30-14-8-5-12(6-9-14)20(24)25/h1-11H,(H,24,25)(H,26,27)
InChIKeyMTFCRDDKUHOORR-UHFFFAOYSA-N
MW423.40 g/mol
LogP4.37
Rot. Bonds7

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

2-[4-(4-carboxyphenyl)sulfanyl-3-nitrobenzoyl]benzoic acid (PubChem CID 10251703) has the molecular formula C21H13NO7S and a molecular weight of 423.40 g/mol. Its IUPAC name is 2-[4-(4-carboxyphenyl)sulfanyl-3-nitrobenzoyl]benzoic acid.

Molecular Properties

Compound Name2-[4-(4-carboxyphenyl)sulfanyl-3-nitrobenzoyl]benzoic acid
PubChem CID10251703
Molecular FormulaC21H13NO7S
Molecular Weight423.40 g/mol
Exact Mass423.04
IUPAC Name2-[4-(4-carboxyphenyl)sulfanyl-3-nitrobenzoyl]benzoic acid
SMILESO=C(O)c1ccc(Sc2ccc(C(=O)c3ccccc3C(=O)O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H13NO7S/c23-19(15-3-1-2-4-16(15)21(26)27)13-7-10-18(17(11-13)22(28)29)30-14-8-5-12(6-9-14)20(24)25/h1-11H,(H,24,25)(H,26,27)
InChIKeyMTFCRDDKUHOORR-UHFFFAOYSA-N
XLogP4.37
TPSA134.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-carboxyphenyl)sulfanyl-3-nitrobenzoyl]benzoic acid?
The IUPAC name of 2-[4-(4-carboxyphenyl)sulfanyl-3-nitrobenzoyl]benzoic acid (CID 10251703) is 2-[4-(4-carboxyphenyl)sulfanyl-3-nitrobenzoyl]benzoic acid.
What is the SMILES notation for 2-[4-(4-carboxyphenyl)sulfanyl-3-nitrobenzoyl]benzoic acid?
The canonical SMILES for 2-[4-(4-carboxyphenyl)sulfanyl-3-nitrobenzoyl]benzoic acid is O=C(O)c1ccc(Sc2ccc(C(=O)c3ccccc3C(=O)O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[4-(4-carboxyphenyl)sulfanyl-3-nitrobenzoyl]benzoic acid?
The InChIKey is MTFCRDDKUHOORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13NO7S/c23-19(15-3-1-2-4-16(15)21(26)27)13-7-10-18(17(11-13)22(28)29)30-14-8-5-12(6-9-14)20(24)25/h1-11H,(H,24,25)(H,26,27).
What are the key properties of 2-[4-(4-carboxyphenyl)sulfanyl-3-nitrobenzoyl]benzoic acid?
2-[4-(4-carboxyphenyl)sulfanyl-3-nitrobenzoyl]benzoic acid has a molecular weight of 423.40 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-carboxyphenyl)sulfanyl-3-nitrobenzoyl]benzoic acid is sourced from PubChem (CID 10251703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).