(2R,3S)-2-(4-tert-butylphenyl)sulfonyl-3-fluoro-3-phenylpropan-1-ol

C19H23FO3S — CID 154713335

IUPAC(2R,3S)-2-(4-tert-butylphenyl)sulfonyl-3-fluoro-3-phenylpropan-1-ol
SMILESCC(C)(C)c1ccc(S(=O)(=O)[C@H](CO)[C@@H](F)c2ccccc2)cc1
InChIInChI=1S/C19H23FO3S/c1-19(2,3)15-9-11-16(12-10-15)24(22,23)17(13-21)18(20)14-7-5-4-6-8-14/h4-12,17-18,21H,13H2,1-3H3/t17-,18+/m1/s1
InChIKeyDBCXEPPKTOBYHR-MSOLQXFVSA-N
MW350.45 g/mol
LogP3.83
Rot. Bonds5

About (2R,3S)-2-(4-tert-butylphenyl)sulfonyl-3-fluoro-3-phenylpropan-1-ol

(2R,3S)-2-(4-tert-butylphenyl)sulfonyl-3-fluoro-3-phenylpropan-1-ol (PubChem CID 154713335) has the molecular formula C19H23FO3S and a molecular weight of 350.45 g/mol. Its IUPAC name is (2R,3S)-2-(4-tert-butylphenyl)sulfonyl-3-fluoro-3-phenylpropan-1-ol.

Molecular Properties

Compound Name(2R,3S)-2-(4-tert-butylphenyl)sulfonyl-3-fluoro-3-phenylpropan-1-ol
PubChem CID154713335
Molecular FormulaC19H23FO3S
Molecular Weight350.45 g/mol
Exact Mass350.14
IUPAC Name(2R,3S)-2-(4-tert-butylphenyl)sulfonyl-3-fluoro-3-phenylpropan-1-ol
SMILESCC(C)(C)c1ccc(S(=O)(=O)[C@H](CO)[C@@H](F)c2ccccc2)cc1
InChIInChI=1S/C19H23FO3S/c1-19(2,3)15-9-11-16(12-10-15)24(22,23)17(13-21)18(20)14-7-5-4-6-8-14/h4-12,17-18,21H,13H2,1-3H3/t17-,18+/m1/s1
InChIKeyDBCXEPPKTOBYHR-MSOLQXFVSA-N
XLogP3.83
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(4R,5R)-3,3-dibutyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11539289
(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
(4R,5R)-3,3-dibutyl-9-fluoro-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11697828
(4R,5R)-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-3,3-dipentyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11712315
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
3-(4-Methanesulfonyl-phenyl)-4,4-dimethyl-2-phenyl-cyclobut-2-enol
CID 18969768
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

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(4-tert-butylphenyl)sulfonyl-3-fluoro-3-phenylpropan-1-ol?
The IUPAC name of (2R,3S)-2-(4-tert-butylphenyl)sulfonyl-3-fluoro-3-phenylpropan-1-ol (CID 154713335) is (2R,3S)-2-(4-tert-butylphenyl)sulfonyl-3-fluoro-3-phenylpropan-1-ol.
What is the SMILES notation for (2R,3S)-2-(4-tert-butylphenyl)sulfonyl-3-fluoro-3-phenylpropan-1-ol?
The canonical SMILES for (2R,3S)-2-(4-tert-butylphenyl)sulfonyl-3-fluoro-3-phenylpropan-1-ol is CC(C)(C)c1ccc(S(=O)(=O)[C@H](CO)[C@@H](F)c2ccccc2)cc1.
What is the InChIKey of (2R,3S)-2-(4-tert-butylphenyl)sulfonyl-3-fluoro-3-phenylpropan-1-ol?
The InChIKey is DBCXEPPKTOBYHR-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H23FO3S/c1-19(2,3)15-9-11-16(12-10-15)24(22,23)17(13-21)18(20)14-7-5-4-6-8-14/h4-12,17-18,21H,13H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of (2R,3S)-2-(4-tert-butylphenyl)sulfonyl-3-fluoro-3-phenylpropan-1-ol?
(2R,3S)-2-(4-tert-butylphenyl)sulfonyl-3-fluoro-3-phenylpropan-1-ol has a molecular weight of 350.45 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(4-tert-butylphenyl)sulfonyl-3-fluoro-3-phenylpropan-1-ol is sourced from PubChem (CID 154713335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).