4-[2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]acetyl]-4-fluorocyclohexane-1-carboxylic acid

C31H32F6O5S — CID 146912535

About 4-[2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]acetyl]-4-fluorocyclohexane-1-carboxylic acid

4-[2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]acetyl]-4-fluorocyclohexane-1-carboxylic acid (PubChem CID 146912535) has the molecular formula C31H32F6O5S and a molecular weight of 630.65 g/mol. Its IUPAC name is 4-[2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]acetyl]-4-fluorocyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]acetyl]-4-fluorocyclohexane-1-carboxylic acid
• PubChem CID: 146912535
• Molecular Formula: C31H32F6O5S
• Molecular Weight: 630.65 g/mol
• Exact Mass: 630.19
• IUPAC Name: 4-[2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]acetyl]-4-fluorocyclohexane-1-carboxylic acid
• SMILES: CC(F)(c1ccc2c(c1)CC[C@H]1[C@H](CC(=O)C3(F)CCC(C(=O)O)CC3)CC[C@@]21S(=O)(=O)c1ccc(F)cc1)C(F)(F)F
• InChI: InChI=1S/C31H32F6O5S/c1-28(33,31(35,36)37)21-3-9-25-19(16-21)2-8-24-20(17-26(38)29(34)13-10-18(11-14-29)27(39)40)12-15-30(24,25)43(41,42)23-6-4-22(32)5-7-23/h3-7,9,16,18,20,24H,2,8,10-15,17H2,1H3,(H,39,40)/t18?,20-,24-,28?,29?,30-/m0/s1
• InChIKey: ABOZMQYAIVOEDV-SAEAYNMCSA-N
• XLogP: 7.16
• TPSA: 88.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.65
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]acetyl]-4-fluorocyclohexane-1-carboxylic acid?

The IUPAC name of 4-[2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]acetyl]-4-fluorocyclohexane-1-carboxylic acid (CID 146912535) is 4-[2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]acetyl]-4-fluorocyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]acetyl]-4-fluorocyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]acetyl]-4-fluorocyclohexane-1-carboxylic acid is CC(F)(c1ccc2c(c1)CC[C@H]1[C@H](CC(=O)C3(F)CCC(C(=O)O)CC3)CC[C@@]21S(=O)(=O)c1ccc(F)cc1)C(F)(F)F.

What is the InChIKey of 4-[2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]acetyl]-4-fluorocyclohexane-1-carboxylic acid?

The InChIKey is ABOZMQYAIVOEDV-SAEAYNMCSA-N. The full InChI is InChI=1S/C31H32F6O5S/c1-28(33,31(35,36)37)21-3-9-25-19(16-21)2-8-24-20(17-26(38)29(34)13-10-18(11-14-29)27(39)40)12-15-30(24,25)43(41,42)23-6-4-22(32)5-7-23/h3-7,9,16,18,20,24H,2,8,10-15,17H2,1H3,(H,39,40)/t18?,20-,24-,28?,29?,30-/m0/s1.

What are the key properties of 4-[2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]acetyl]-4-fluorocyclohexane-1-carboxylic acid?

4-[2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]acetyl]-4-fluorocyclohexane-1-carboxylic acid has a molecular weight of 630.65 g/mol, XLogP of 7.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]acetyl]-4-fluorocyclohexane-1-carboxylic acid is sourced from PubChem (CID 146912535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).