3-(benzenesulfonyl)-2,2,3,3-tetrafluoro-1-phenylpropan-1-ol

C15H12F4O3S — CID 122232698

IUPAC3-(benzenesulfonyl)-2,2,3,3-tetrafluoro-1-phenylpropan-1-ol
SMILESO=S(=O)(c1ccccc1)C(F)(F)C(F)(F)C(O)c1ccccc1
InChIInChI=1S/C15H12F4O3S/c16-14(17,13(20)11-7-3-1-4-8-11)15(18,19)23(21,22)12-9-5-2-6-10-12/h1-10,13,20H
InChIKeyPABDPGVUAPEKHU-UHFFFAOYSA-N
MW348.32 g/mol
LogP3.42
Rot. Bonds5

About 3-(benzenesulfonyl)-2,2,3,3-tetrafluoro-1-phenylpropan-1-ol

3-(benzenesulfonyl)-2,2,3,3-tetrafluoro-1-phenylpropan-1-ol (PubChem CID 122232698) has the molecular formula C15H12F4O3S and a molecular weight of 348.32 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-2,2,3,3-tetrafluoro-1-phenylpropan-1-ol.

Molecular Properties

Compound Name3-(benzenesulfonyl)-2,2,3,3-tetrafluoro-1-phenylpropan-1-ol
PubChem CID122232698
Molecular FormulaC15H12F4O3S
Molecular Weight348.32 g/mol
Exact Mass348.04
IUPAC Name3-(benzenesulfonyl)-2,2,3,3-tetrafluoro-1-phenylpropan-1-ol
SMILESO=S(=O)(c1ccccc1)C(F)(F)C(F)(F)C(O)c1ccccc1
InChIInChI=1S/C15H12F4O3S/c16-14(17,13(20)11-7-3-1-4-8-11)15(18,19)23(21,22)12-9-5-2-6-10-12/h1-10,13,20H
InChIKeyPABDPGVUAPEKHU-UHFFFAOYSA-N
XLogP3.42
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,3,3,3-Hexafluoro-2-(4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}phenyl)propan-2-ol
CID 118212096
(S,E)-1-(2-(4-(4-fluorostyryl)phenylsulfonyl)phenyl)ethanol
CID 11545423
(E)-1-(2-(4-(4-fluorostyryl)phenylsulfonyl)phenyl)ethanol
CID 21099378
Rac-1,1,1-trifluoro-2-(4-(o-tolylsulfonyl)phenyl)propan-2-ol
CID 11515715
(E)-(2-(4-(4-fluorostyryl)phenylsulfonyl)phenyl)methanol
CID 11559695
2-[4-(2-Ethylbenzenesulfonyl)phenyl]-1,1,1-trifluoropropan-2-ol
CID 52941221
Rac-1,1,1-trifluoro-2-(4-(phenylsulfonyl)phenyl)propan-2-ol
CID 52944762
Rac-1,1,1-trifluoro-2-(4-(2-(trifluoromethyl)phenylsulfonyl)phenyl)propan-2-ol
CID 52949732
US9771320, Example 10
CID 118212056
US9771320, Example 125
CID 118220706
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

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-2,2,3,3-tetrafluoro-1-phenylpropan-1-ol?
The IUPAC name of 3-(benzenesulfonyl)-2,2,3,3-tetrafluoro-1-phenylpropan-1-ol (CID 122232698) is 3-(benzenesulfonyl)-2,2,3,3-tetrafluoro-1-phenylpropan-1-ol.
What is the SMILES notation for 3-(benzenesulfonyl)-2,2,3,3-tetrafluoro-1-phenylpropan-1-ol?
The canonical SMILES for 3-(benzenesulfonyl)-2,2,3,3-tetrafluoro-1-phenylpropan-1-ol is O=S(=O)(c1ccccc1)C(F)(F)C(F)(F)C(O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-2,2,3,3-tetrafluoro-1-phenylpropan-1-ol?
The InChIKey is PABDPGVUAPEKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4O3S/c16-14(17,13(20)11-7-3-1-4-8-11)15(18,19)23(21,22)12-9-5-2-6-10-12/h1-10,13,20H.
What are the key properties of 3-(benzenesulfonyl)-2,2,3,3-tetrafluoro-1-phenylpropan-1-ol?
3-(benzenesulfonyl)-2,2,3,3-tetrafluoro-1-phenylpropan-1-ol has a molecular weight of 348.32 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-2,2,3,3-tetrafluoro-1-phenylpropan-1-ol is sourced from PubChem (CID 122232698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).