[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclobutyl]carbamic acid

C27H22F7NO5S — CID 122669301

About [3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclobutyl]carbamic acid

[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclobutyl]carbamic acid (PubChem CID 122669301) has the molecular formula C27H22F7NO5S and a molecular weight of 605.53 g/mol. Its IUPAC name is [3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclobutyl]carbamic acid.

Molecular Properties

• Compound Name: [3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclobutyl]carbamic acid
• PubChem CID: 122669301
• Molecular Formula: C27H22F7NO5S
• Molecular Weight: 605.53 g/mol
• Exact Mass: 605.11
• IUPAC Name: [3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclobutyl]carbamic acid
• SMILES: O=C(O)NC1CC(c2ccc(C(OCc3ccccc3)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
• InChI: InChI=1S/C27H22F7NO5S/c28-20-10-12-22(13-11-20)41(38,39)24(14-21(15-24)35-23(36)37)18-6-8-19(9-7-18)25(26(29,30)31,27(32,33)34)40-16-17-4-2-1-3-5-17/h1-13,21,35H,14-16H2,(H,36,37)
• InChIKey: NBQXIMUSFVCDGZ-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.53
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclobutyl]carbamic acid?

The IUPAC name of [3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclobutyl]carbamic acid (CID 122669301) is [3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclobutyl]carbamic acid.

What is the SMILES notation for [3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclobutyl]carbamic acid?

The canonical SMILES for [3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclobutyl]carbamic acid is O=C(O)NC1CC(c2ccc(C(OCc3ccccc3)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1.

What is the InChIKey of [3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclobutyl]carbamic acid?

The InChIKey is NBQXIMUSFVCDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F7NO5S/c28-20-10-12-22(13-11-20)41(38,39)24(14-21(15-24)35-23(36)37)18-6-8-19(9-7-18)25(26(29,30)31,27(32,33)34)40-16-17-4-2-1-3-5-17/h1-13,21,35H,14-16H2,(H,36,37).

What are the key properties of [3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclobutyl]carbamic acid?

[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclobutyl]carbamic acid has a molecular weight of 605.53 g/mol, XLogP of 6.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclobutyl]carbamic acid is sourced from PubChem (CID 122669301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).