2-(benzenesulfonyl)-2-fluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanol

C14H8F6O3S — CID 13460268

IUPAC2-(benzenesulfonyl)-2-fluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanol
SMILESO=S(=O)(c1ccccc1)C(F)C(O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H8F6O3S/c15-8-7(9(16)11(18)12(19)10(8)17)13(21)14(20)24(22,23)6-4-2-1-3-5-6/h1-5,13-14,21H
InChIKeyFPUMNTZPYCBKSC-UHFFFAOYSA-N
MW370.27 g/mol
LogP3.18
Rot. Bonds4

About 2-(benzenesulfonyl)-2-fluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanol

2-(benzenesulfonyl)-2-fluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanol (PubChem CID 13460268) has the molecular formula C14H8F6O3S and a molecular weight of 370.27 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2-fluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanol.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2-fluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanol
PubChem CID13460268
Molecular FormulaC14H8F6O3S
Molecular Weight370.27 g/mol
Exact Mass370.01
IUPAC Name2-(benzenesulfonyl)-2-fluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanol
SMILESO=S(=O)(c1ccccc1)C(F)C(O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H8F6O3S/c15-8-7(9(16)11(18)12(19)10(8)17)13(21)14(20)24(22,23)6-4-2-1-3-5-6/h1-5,13-14,21H
InChIKeyFPUMNTZPYCBKSC-UHFFFAOYSA-N
XLogP3.18
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.27
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(S,E)-1-(2-(4-(4-fluorostyryl)phenylsulfonyl)phenyl)ethanol
CID 11545423
(E)-1-(2-(4-(4-fluorostyryl)phenylsulfonyl)phenyl)ethanol
CID 21099378
(E)-(2-(4-(4-fluorostyryl)phenylsulfonyl)phenyl)methanol
CID 11559695
Rac-1,1,1-trifluoro-2-(4-(phenylsulfonyl)phenyl)propan-2-ol
CID 52944762
2-Methanesulfonyl-1-phenylethan-1-ol
CID 220240
Rac-1,1,1-trifluoro-2-(4-(2-fluorophenylsulfonyl)phenyl)propan-2-ol
CID 52941220
Rac-1,1,1-trifluoro-2-(4-(4-fluorophenylsulfonyl)phenyl)propan-2-ol
CID 52942397
1-Phenyl-2-(phenylsulfinyl)ethanol
CID 288472
US9771320, Example 15
CID 118220814
US9771320, Example 16
CID 138805968
US9771320, Example 17
CID 138805969
(1R)-1-(4-methanesulfonylphenyl)ethan-1-ol
CID 25324440

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-2-fluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanol?
The IUPAC name of 2-(benzenesulfonyl)-2-fluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanol (CID 13460268) is 2-(benzenesulfonyl)-2-fluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanol.
What is the SMILES notation for 2-(benzenesulfonyl)-2-fluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanol?
The canonical SMILES for 2-(benzenesulfonyl)-2-fluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanol is O=S(=O)(c1ccccc1)C(F)C(O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-(benzenesulfonyl)-2-fluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanol?
The InChIKey is FPUMNTZPYCBKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F6O3S/c15-8-7(9(16)11(18)12(19)10(8)17)13(21)14(20)24(22,23)6-4-2-1-3-5-6/h1-5,13-14,21H.
What are the key properties of 2-(benzenesulfonyl)-2-fluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanol?
2-(benzenesulfonyl)-2-fluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanol has a molecular weight of 370.27 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-2-fluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanol is sourced from PubChem (CID 13460268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).