2-[4-[1-(benzenesulfonyl)cyclopentyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C20H18F6O3S — CID 118220742

IUPAC2-[4-[1-(benzenesulfonyl)cyclopentyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESO=S(=O)(c1ccccc1)C1(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CCCC1
InChIInChI=1S/C20H18F6O3S/c21-19(22,23)18(27,20(24,25)26)15-10-8-14(9-11-15)17(12-4-5-13-17)30(28,29)16-6-2-1-3-7-16/h1-3,6-11,27H,4-5,12-13H2
InChIKeyTUHGCAZWNXQAKU-UHFFFAOYSA-N
MW452.42 g/mol
LogP5.24
Rot. Bonds4

About 2-[4-[1-(benzenesulfonyl)cyclopentyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-[1-(benzenesulfonyl)cyclopentyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 118220742) has the molecular formula C20H18F6O3S and a molecular weight of 452.42 g/mol. Its IUPAC name is 2-[4-[1-(benzenesulfonyl)cyclopentyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[1-(benzenesulfonyl)cyclopentyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID118220742
Molecular FormulaC20H18F6O3S
Molecular Weight452.42 g/mol
Exact Mass452.09
IUPAC Name2-[4-[1-(benzenesulfonyl)cyclopentyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESO=S(=O)(c1ccccc1)C1(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CCCC1
InChIInChI=1S/C20H18F6O3S/c21-19(22,23)18(27,20(24,25)26)15-10-8-14(9-11-15)17(12-4-5-13-17)30(28,29)16-6-2-1-3-7-16/h1-3,6-11,27H,4-5,12-13H2
InChIKeyTUHGCAZWNXQAKU-UHFFFAOYSA-N
XLogP5.24
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.42
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(benzenesulfonyl)cyclopentyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[1-(benzenesulfonyl)cyclopentyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 118220742) is 2-[4-[1-(benzenesulfonyl)cyclopentyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[1-(benzenesulfonyl)cyclopentyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[1-(benzenesulfonyl)cyclopentyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is O=S(=O)(c1ccccc1)C1(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CCCC1.
What is the InChIKey of 2-[4-[1-(benzenesulfonyl)cyclopentyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is TUHGCAZWNXQAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6O3S/c21-19(22,23)18(27,20(24,25)26)15-10-8-14(9-11-15)17(12-4-5-13-17)30(28,29)16-6-2-1-3-7-16/h1-3,6-11,27H,4-5,12-13H2.
What are the key properties of 2-[4-[1-(benzenesulfonyl)cyclopentyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[1-(benzenesulfonyl)cyclopentyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 452.42 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(benzenesulfonyl)cyclopentyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 118220742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).