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

C27H25ClF7NO5S — CID 118207913

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

4-[3-(3-chlorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 118207913) has the molecular formula C27H25ClF7NO5S and a molecular weight of 644.01 g/mol. Its IUPAC name is 4-[3-(3-chlorophenyl)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-chlorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
• PubChem CID: 118207913
• Molecular Formula: C27H25ClF7NO5S
• Molecular Weight: 644.01 g/mol
• Exact Mass: 643.10
• IUPAC Name: 4-[3-(3-chlorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
• SMILES: O=C(O)C1CCC(C(=O)N2CCC(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3cccc(Cl)c3)C2)CC1
• InChI: InChI=1S/C27H25ClF7NO5S/c28-20-2-1-3-21(14-20)42(40,41)24(12-13-36(15-24)22(37)16-4-6-17(7-5-16)23(38)39)18-8-10-19(11-9-18)25(29,26(30,31)32)27(33,34)35/h1-3,8-11,14,16-17H,4-7,12-13,15H2,(H,38,39)
• InChIKey: POYSKJKTKCEOFR-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.01
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chlorophenyl)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-chlorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (CID 118207913) is 4-[3-(3-chlorophenyl)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-chlorophenyl)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-chlorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(C(=O)N2CCC(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3cccc(Cl)c3)C2)CC1.

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

The InChIKey is POYSKJKTKCEOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF7NO5S/c28-20-2-1-3-21(14-20)42(40,41)24(12-13-36(15-24)22(37)16-4-6-17(7-5-16)23(38)39)18-8-10-19(11-9-18)25(29,26(30,31)32)27(33,34)35/h1-3,8-11,14,16-17H,4-7,12-13,15H2,(H,38,39).

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

4-[3-(3-chlorophenyl)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 644.01 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3-chlorophenyl)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 118207913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).