3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclopentan-1-ol

C24H26F6O4S — CID 122679519

IUPAC3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclopentan-1-ol
SMILESCCCCOC(c1ccc(C2(S(=O)(=O)c3ccccc3)CCC(O)C2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H26F6O4S/c1-2-3-15-34-22(23(25,26)27,24(28,29)30)18-11-9-17(10-12-18)21(14-13-19(31)16-21)35(32,33)20-7-5-4-6-8-20/h4-12,19,31H,2-3,13-16H2,1H3
InChIKeyCBNXVPNEJKGKME-UHFFFAOYSA-N
MW524.52 g/mol
LogP6.04
Rot. Bonds8

About 3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclopentan-1-ol

3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclopentan-1-ol (PubChem CID 122679519) has the molecular formula C24H26F6O4S and a molecular weight of 524.52 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclopentan-1-ol.

Molecular Properties

Compound Name3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclopentan-1-ol
PubChem CID122679519
Molecular FormulaC24H26F6O4S
Molecular Weight524.52 g/mol
Exact Mass524.15
IUPAC Name3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclopentan-1-ol
SMILESCCCCOC(c1ccc(C2(S(=O)(=O)c3ccccc3)CCC(O)C2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H26F6O4S/c1-2-3-15-34-22(23(25,26)27,24(28,29)30)18-11-9-17(10-12-18)21(14-13-19(31)16-21)35(32,33)20-7-5-4-6-8-20/h4-12,19,31H,2-3,13-16H2,1H3
InChIKeyCBNXVPNEJKGKME-UHFFFAOYSA-N
XLogP6.04
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.52
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclopentan-1-ol?
The IUPAC name of 3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclopentan-1-ol (CID 122679519) is 3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclopentan-1-ol.
What is the SMILES notation for 3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclopentan-1-ol?
The canonical SMILES for 3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclopentan-1-ol is CCCCOC(c1ccc(C2(S(=O)(=O)c3ccccc3)CCC(O)C2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclopentan-1-ol?
The InChIKey is CBNXVPNEJKGKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F6O4S/c1-2-3-15-34-22(23(25,26)27,24(28,29)30)18-11-9-17(10-12-18)21(14-13-19(31)16-21)35(32,33)20-7-5-4-6-8-20/h4-12,19,31H,2-3,13-16H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclopentan-1-ol?
3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclopentan-1-ol has a molecular weight of 524.52 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclopentan-1-ol is sourced from PubChem (CID 122679519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).