4-[9b-(4-ethylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid

C31H26F7NO5S — CID 122678929

About 4-[9b-(4-ethylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid

4-[9b-(4-ethylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid (PubChem CID 122678929) has the molecular formula C31H26F7NO5S and a molecular weight of 657.60 g/mol. Its IUPAC name is 4-[9b-(4-ethylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[9b-(4-ethylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid
• PubChem CID: 122678929
• Molecular Formula: C31H26F7NO5S
• Molecular Weight: 657.60 g/mol
• Exact Mass: 657.14
• IUPAC Name: 4-[9b-(4-ethylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid
• SMILES: CCc1ccc(S(=O)(=O)C23CCN(C(=O)c4ccc(C(=O)O)cc4)C2CCc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)cc1
• InChI: InChI=1S/C31H26F7NO5S/c1-2-18-3-11-23(12-4-18)45(43,44)28-15-16-39(26(40)19-5-7-20(8-6-19)27(41)42)25(28)14-9-21-17-22(10-13-24(21)28)29(32,30(33,34)35)31(36,37)38/h3-8,10-13,17,25H,2,9,14-16H2,1H3,(H,41,42)
• InChIKey: QQPSJEBSULQWPI-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.60
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[9b-(4-ethylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid?

The IUPAC name of 4-[9b-(4-ethylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid (CID 122678929) is 4-[9b-(4-ethylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid.

What is the SMILES notation for 4-[9b-(4-ethylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid?

The canonical SMILES for 4-[9b-(4-ethylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid is CCc1ccc(S(=O)(=O)C23CCN(C(=O)c4ccc(C(=O)O)cc4)C2CCc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)cc1.

What is the InChIKey of 4-[9b-(4-ethylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid?

The InChIKey is QQPSJEBSULQWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F7NO5S/c1-2-18-3-11-23(12-4-18)45(43,44)28-15-16-39(26(40)19-5-7-20(8-6-19)27(41)42)25(28)14-9-21-17-22(10-13-24(21)28)29(32,30(33,34)35)31(36,37)38/h3-8,10-13,17,25H,2,9,14-16H2,1H3,(H,41,42).

What are the key properties of 4-[9b-(4-ethylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid?

4-[9b-(4-ethylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid has a molecular weight of 657.60 g/mol, XLogP of 6.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9b-(4-ethylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid is sourced from PubChem (CID 122678929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).