10-chloro-2,3-dihydroxy-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid

C24H20ClNO7S — CID 129138554

About 10-chloro-2,3-dihydroxy-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid

10-chloro-2,3-dihydroxy-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid (PubChem CID 129138554) has the molecular formula C24H20ClNO7S and a molecular weight of 501.94 g/mol. Its IUPAC name is 10-chloro-2,3-dihydroxy-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid.

Molecular Properties

• Compound Name: 10-chloro-2,3-dihydroxy-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid
• PubChem CID: 129138554
• Molecular Formula: C24H20ClNO7S
• Molecular Weight: 501.94 g/mol
• Exact Mass: 501.06
• IUPAC Name: 10-chloro-2,3-dihydroxy-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid
• SMILES: CS(=O)(=O)c1ccc(C23Oc4cc(Cl)cnc4C2(O)C(O)C(C(=O)O)C3c2ccccc2)cc1
• InChI: InChI=1S/C24H20ClNO7S/c1-34(31,32)16-9-7-14(8-10-16)24-19(13-5-3-2-4-6-13)18(22(28)29)21(27)23(24,30)20-17(33-24)11-15(25)12-26-20/h2-12,18-19,21,27,30H,1H3,(H,28,29)
• InChIKey: IBYSWKWPGZECID-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 134.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.94
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 10-chloro-2,3-dihydroxy-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid?

The IUPAC name of 10-chloro-2,3-dihydroxy-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid (CID 129138554) is 10-chloro-2,3-dihydroxy-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid.

What is the SMILES notation for 10-chloro-2,3-dihydroxy-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid?

The canonical SMILES for 10-chloro-2,3-dihydroxy-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid is CS(=O)(=O)c1ccc(C23Oc4cc(Cl)cnc4C2(O)C(O)C(C(=O)O)C3c2ccccc2)cc1.

What is the InChIKey of 10-chloro-2,3-dihydroxy-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid?

The InChIKey is IBYSWKWPGZECID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClNO7S/c1-34(31,32)16-9-7-14(8-10-16)24-19(13-5-3-2-4-6-13)18(22(28)29)21(27)23(24,30)20-17(33-24)11-15(25)12-26-20/h2-12,18-19,21,27,30H,1H3,(H,28,29).

What are the key properties of 10-chloro-2,3-dihydroxy-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid?

10-chloro-2,3-dihydroxy-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid has a molecular weight of 501.94 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-chloro-2,3-dihydroxy-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid is sourced from PubChem (CID 129138554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).