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

C25H28F6O4S — CID 118220973

IUPAC[3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclopentyl]methanol
SMILESCCCCOC(c1ccc(C2(S(=O)(=O)c3ccccc3)CCC(CO)C2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C25H28F6O4S/c1-2-3-15-35-23(24(26,27)28,25(29,30)31)20-11-9-19(10-12-20)22(14-13-18(16-22)17-32)36(33,34)21-7-5-4-6-8-21/h4-12,18,32H,2-3,13-17H2,1H3
InChIKeyXMQREDGTMRQSKP-UHFFFAOYSA-N
MW538.55 g/mol
LogP6.28
Rot. Bonds9

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

[3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclopentyl]methanol (PubChem CID 118220973) has the molecular formula C25H28F6O4S and a molecular weight of 538.55 g/mol. Its IUPAC name is [3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclopentyl]methanol.

Molecular Properties

Compound Name[3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclopentyl]methanol
PubChem CID118220973
Molecular FormulaC25H28F6O4S
Molecular Weight538.55 g/mol
Exact Mass538.16
IUPAC Name[3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclopentyl]methanol
SMILESCCCCOC(c1ccc(C2(S(=O)(=O)c3ccccc3)CCC(CO)C2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C25H28F6O4S/c1-2-3-15-35-23(24(26,27)28,25(29,30)31)20-11-9-19(10-12-20)22(14-13-18(16-22)17-32)36(33,34)21-7-5-4-6-8-21/h4-12,18,32H,2-3,13-17H2,1H3
InChIKeyXMQREDGTMRQSKP-UHFFFAOYSA-N
XLogP6.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.55
LogP ≤ 56.28
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]cyclopentyl]methanol?
The IUPAC name of [3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclopentyl]methanol (CID 118220973) is [3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclopentyl]methanol.
What is the SMILES notation for [3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclopentyl]methanol?
The canonical SMILES for [3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclopentyl]methanol is CCCCOC(c1ccc(C2(S(=O)(=O)c3ccccc3)CCC(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]cyclopentyl]methanol?
The InChIKey is XMQREDGTMRQSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F6O4S/c1-2-3-15-35-23(24(26,27)28,25(29,30)31)20-11-9-19(10-12-20)22(14-13-18(16-22)17-32)36(33,34)21-7-5-4-6-8-21/h4-12,18,32H,2-3,13-17H2,1H3.
What are the key properties of [3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclopentyl]methanol?
[3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclopentyl]methanol has a molecular weight of 538.55 g/mol, XLogP of 6.28, 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]cyclopentyl]methanol is sourced from PubChem (CID 118220973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).