[3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclobutyl]methanol

C24H26F6O4S — CID 118220906

IUPAC[3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclobutyl]methanol
SMILESCCCCOC(c1ccc(C2(S(=O)(=O)c3ccccc3)CC(CO)C2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H26F6O4S/c1-2-3-13-34-22(23(25,26)27,24(28,29)30)19-11-9-18(10-12-19)21(14-17(15-21)16-31)35(32,33)20-7-5-4-6-8-20/h4-12,17,31H,2-3,13-16H2,1H3
InChIKeyRXFSCDUPTXIWEV-UHFFFAOYSA-N
MW524.52 g/mol
LogP5.89
Rot. Bonds9

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

[3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclobutyl]methanol (PubChem CID 118220906) 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]cyclobutyl]methanol.

Molecular Properties

Compound Name[3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclobutyl]methanol
PubChem CID118220906
Molecular FormulaC24H26F6O4S
Molecular Weight524.52 g/mol
Exact Mass524.15
IUPAC Name[3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclobutyl]methanol
SMILESCCCCOC(c1ccc(C2(S(=O)(=O)c3ccccc3)CC(CO)C2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H26F6O4S/c1-2-3-13-34-22(23(25,26)27,24(28,29)30)19-11-9-18(10-12-19)21(14-17(15-21)16-31)35(32,33)20-7-5-4-6-8-20/h4-12,17,31H,2-3,13-16H2,1H3
InChIKeyRXFSCDUPTXIWEV-UHFFFAOYSA-N
XLogP5.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.52
LogP ≤ 55.89
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]cyclobutyl]methanol?
The IUPAC name of [3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclobutyl]methanol (CID 118220906) is [3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclobutyl]methanol.
What is the SMILES notation for [3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclobutyl]methanol?
The canonical SMILES for [3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclobutyl]methanol is CCCCOC(c1ccc(C2(S(=O)(=O)c3ccccc3)CC(CO)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]cyclobutyl]methanol?
The InChIKey is RXFSCDUPTXIWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F6O4S/c1-2-3-13-34-22(23(25,26)27,24(28,29)30)19-11-9-18(10-12-19)21(14-17(15-21)16-31)35(32,33)20-7-5-4-6-8-20/h4-12,17,31H,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]cyclobutyl]methanol?
[3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclobutyl]methanol has a molecular weight of 524.52 g/mol, XLogP of 5.89, 9 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]cyclobutyl]methanol is sourced from PubChem (CID 118220906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).