4-[3-(3-fluoro-4-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid

C28H27F8NO5S — CID 123360855

About 4-[3-(3-fluoro-4-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid

4-[3-(3-fluoro-4-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 123360855) has the molecular formula C28H27F8NO5S and a molecular weight of 641.58 g/mol. Its IUPAC name is 4-[3-(3-fluoro-4-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-(3-fluoro-4-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
• PubChem CID: 123360855
• Molecular Formula: C28H27F8NO5S
• Molecular Weight: 641.58 g/mol
• Exact Mass: 641.15
• IUPAC Name: 4-[3-(3-fluoro-4-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
• SMILES: Cc1ccc(S(=O)(=O)C2(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)CCN(C(=O)C3CCC(C(=O)O)CC3)C2)cc1F
• InChI: InChI=1S/C28H27F8NO5S/c1-16-2-11-21(14-22(16)29)43(41,42)25(12-13-37(15-25)23(38)17-3-5-18(6-4-17)24(39)40)19-7-9-20(10-8-19)26(30,27(31,32)33)28(34,35)36/h2,7-11,14,17-18H,3-6,12-13,15H2,1H3,(H,39,40)
• InChIKey: BLNUOGVXFZHOPR-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.58
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-fluoro-4-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[3-(3-fluoro-4-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (CID 123360855) is 4-[3-(3-fluoro-4-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[3-(3-fluoro-4-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[3-(3-fluoro-4-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is Cc1ccc(S(=O)(=O)C2(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)CCN(C(=O)C3CCC(C(=O)O)CC3)C2)cc1F.

What is the InChIKey of 4-[3-(3-fluoro-4-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?

The InChIKey is BLNUOGVXFZHOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F8NO5S/c1-16-2-11-21(14-22(16)29)43(41,42)25(12-13-37(15-25)23(38)17-3-5-18(6-4-17)24(39)40)19-7-9-20(10-8-19)26(30,27(31,32)33)28(34,35)36/h2,7-11,14,17-18H,3-6,12-13,15H2,1H3,(H,39,40).

What are the key properties of 4-[3-(3-fluoro-4-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?

4-[3-(3-fluoro-4-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 641.58 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3-fluoro-4-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 123360855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).