3-[[3-carboxy-5-[(4-chlorophenyl)sulfonylamino]-2-hydroxyphenyl]methyl]-5-[(4-chlorophenyl)sulfonylamino]-2-hydroxybenzoic acid

C27H20Cl2N2O10S2 — CID 25230991

About 3-[[3-carboxy-5-[(4-chlorophenyl)sulfonylamino]-2-hydroxyphenyl]methyl]-5-[(4-chlorophenyl)sulfonylamino]-2-hydroxybenzoic acid

3-[[3-carboxy-5-[(4-chlorophenyl)sulfonylamino]-2-hydroxyphenyl]methyl]-5-[(4-chlorophenyl)sulfonylamino]-2-hydroxybenzoic acid (PubChem CID 25230991) has the molecular formula C27H20Cl2N2O10S2 and a molecular weight of 667.50 g/mol. Its IUPAC name is 3-[[3-carboxy-5-[(4-chlorophenyl)sulfonylamino]-2-hydroxyphenyl]methyl]-5-[(4-chlorophenyl)sulfonylamino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 3-[[3-carboxy-5-[(4-chlorophenyl)sulfonylamino]-2-hydroxyphenyl]methyl]-5-[(4-chlorophenyl)sulfonylamino]-2-hydroxybenzoic acid
• PubChem CID: 25230991
• Molecular Formula: C27H20Cl2N2O10S2
• Molecular Weight: 667.50 g/mol
• Exact Mass: 665.99
• IUPAC Name: 3-[[3-carboxy-5-[(4-chlorophenyl)sulfonylamino]-2-hydroxyphenyl]methyl]-5-[(4-chlorophenyl)sulfonylamino]-2-hydroxybenzoic acid
• SMILES: O=C(O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)cc(Cc2cc(NS(=O)(=O)c3ccc(Cl)cc3)cc(C(=O)O)c2O)c1O
• InChI: InChI=1S/C27H20Cl2N2O10S2/c28-16-1-5-20(6-2-16)42(38,39)30-18-10-14(24(32)22(12-18)26(34)35)9-15-11-19(13-23(25(15)33)27(36)37)31-43(40,41)21-7-3-17(29)4-8-21/h1-8,10-13,30-33H,9H2,(H,34,35)(H,36,37)
• InChIKey: JDQMAOXSPMBZPX-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 207.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.50
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-carboxy-5-[(4-chlorophenyl)sulfonylamino]-2-hydroxyphenyl]methyl]-5-[(4-chlorophenyl)sulfonylamino]-2-hydroxybenzoic acid?

The IUPAC name of 3-[[3-carboxy-5-[(4-chlorophenyl)sulfonylamino]-2-hydroxyphenyl]methyl]-5-[(4-chlorophenyl)sulfonylamino]-2-hydroxybenzoic acid (CID 25230991) is 3-[[3-carboxy-5-[(4-chlorophenyl)sulfonylamino]-2-hydroxyphenyl]methyl]-5-[(4-chlorophenyl)sulfonylamino]-2-hydroxybenzoic acid.

What is the SMILES notation for 3-[[3-carboxy-5-[(4-chlorophenyl)sulfonylamino]-2-hydroxyphenyl]methyl]-5-[(4-chlorophenyl)sulfonylamino]-2-hydroxybenzoic acid?

The canonical SMILES for 3-[[3-carboxy-5-[(4-chlorophenyl)sulfonylamino]-2-hydroxyphenyl]methyl]-5-[(4-chlorophenyl)sulfonylamino]-2-hydroxybenzoic acid is O=C(O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)cc(Cc2cc(NS(=O)(=O)c3ccc(Cl)cc3)cc(C(=O)O)c2O)c1O.

What is the InChIKey of 3-[[3-carboxy-5-[(4-chlorophenyl)sulfonylamino]-2-hydroxyphenyl]methyl]-5-[(4-chlorophenyl)sulfonylamino]-2-hydroxybenzoic acid?

The InChIKey is JDQMAOXSPMBZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2N2O10S2/c28-16-1-5-20(6-2-16)42(38,39)30-18-10-14(24(32)22(12-18)26(34)35)9-15-11-19(13-23(25(15)33)27(36)37)31-43(40,41)21-7-3-17(29)4-8-21/h1-8,10-13,30-33H,9H2,(H,34,35)(H,36,37).

What are the key properties of 3-[[3-carboxy-5-[(4-chlorophenyl)sulfonylamino]-2-hydroxyphenyl]methyl]-5-[(4-chlorophenyl)sulfonylamino]-2-hydroxybenzoic acid?

3-[[3-carboxy-5-[(4-chlorophenyl)sulfonylamino]-2-hydroxyphenyl]methyl]-5-[(4-chlorophenyl)sulfonylamino]-2-hydroxybenzoic acid has a molecular weight of 667.50 g/mol, XLogP of 4.99, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-carboxy-5-[(4-chlorophenyl)sulfonylamino]-2-hydroxyphenyl]methyl]-5-[(4-chlorophenyl)sulfonylamino]-2-hydroxybenzoic acid is sourced from PubChem (CID 25230991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).