(2S)-2-[(4-fluorophenyl)sulfonyl-phenylmethyl]butan-1-ol

C17H19FO3S — CID 164685184

IUPAC(2S)-2-[(4-fluorophenyl)sulfonyl-phenylmethyl]butan-1-ol
SMILESCCC(CO)C(c1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H19FO3S/c1-2-13(12-19)17(14-6-4-3-5-7-14)22(20,21)16-10-8-15(18)9-11-16/h3-11,13,17,19H,2,12H2,1H3
InChIKeyRYZSWXHTAYZXLI-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.36
Rot. Bonds6

About (2S)-2-[(4-fluorophenyl)sulfonyl-phenylmethyl]butan-1-ol

(2S)-2-[(4-fluorophenyl)sulfonyl-phenylmethyl]butan-1-ol (PubChem CID 164685184) has the molecular formula C17H19FO3S and a molecular weight of 322.40 g/mol. Its IUPAC name is (2S)-2-[(4-fluorophenyl)sulfonyl-phenylmethyl]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(4-fluorophenyl)sulfonyl-phenylmethyl]butan-1-ol
PubChem CID164685184
Molecular FormulaC17H19FO3S
Molecular Weight322.40 g/mol
Exact Mass322.10
IUPAC Name(2S)-2-[(4-fluorophenyl)sulfonyl-phenylmethyl]butan-1-ol
SMILESCCC(CO)C(c1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H19FO3S/c1-2-13(12-19)17(14-6-4-3-5-7-14)22(20,21)16-10-8-15(18)9-11-16/h3-11,13,17,19H,2,12H2,1H3
InChIKeyRYZSWXHTAYZXLI-UHFFFAOYSA-N
XLogP3.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-Chloro-benzenesulfonyl)-3-(2,5-difluoro-phenyl)-2-methyl-propan-1-ol
CID 11152627
(3S,4R,5R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11495810
(3S,4R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11595883
(3S,4R,5R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11668567
4-(4-Chlorophenylsulfonyl)-4-(2,5-difluorophenyl)-3-methyl-1-butanol
CID 23028858
(4R,5R)-3,3-dibutyl-9-fluoro-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11697828
6,6-Bis(4-fluorophenyl)-5-(4-methylsulfonylphenyl)hex-5-en-1-ol
CID 155568868
(3S,4S,5S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11538009
(3S,4S,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11639352
5,5-Bis(4-fluorophenyl)-4-(4-methylsulfonylphenyl)pent-4-en-1-ol
CID 155519218
4-(4-Methylsulfonylphenyl)-5,5-diphenylpent-4-en-1-ol
CID 155541121
5-(4-Methylsulfonylphenyl)-6,6-diphenylhex-5-en-1-ol
CID 155552943

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-fluorophenyl)sulfonyl-phenylmethyl]butan-1-ol?
The IUPAC name of (2S)-2-[(4-fluorophenyl)sulfonyl-phenylmethyl]butan-1-ol (CID 164685184) is (2S)-2-[(4-fluorophenyl)sulfonyl-phenylmethyl]butan-1-ol.
What is the SMILES notation for (2S)-2-[(4-fluorophenyl)sulfonyl-phenylmethyl]butan-1-ol?
The canonical SMILES for (2S)-2-[(4-fluorophenyl)sulfonyl-phenylmethyl]butan-1-ol is CCC(CO)C(c1ccccc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-2-[(4-fluorophenyl)sulfonyl-phenylmethyl]butan-1-ol?
The InChIKey is RYZSWXHTAYZXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FO3S/c1-2-13(12-19)17(14-6-4-3-5-7-14)22(20,21)16-10-8-15(18)9-11-16/h3-11,13,17,19H,2,12H2,1H3.
What are the key properties of (2S)-2-[(4-fluorophenyl)sulfonyl-phenylmethyl]butan-1-ol?
(2S)-2-[(4-fluorophenyl)sulfonyl-phenylmethyl]butan-1-ol has a molecular weight of 322.40 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-fluorophenyl)sulfonyl-phenylmethyl]butan-1-ol is sourced from PubChem (CID 164685184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).