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

C20H25FO3S — CID 154713337

IUPAC(3R,4S)-3-(4-tert-butylphenyl)sulfonyl-4-fluoro-4-phenylbutan-1-ol
SMILESCC(C)(C)c1ccc(S(=O)(=O)[C@H](CCO)[C@@H](F)c2ccccc2)cc1
InChIInChI=1S/C20H25FO3S/c1-20(2,3)16-9-11-17(12-10-16)25(23,24)18(13-14-22)19(21)15-7-5-4-6-8-15/h4-12,18-19,22H,13-14H2,1-3H3/t18-,19+/m1/s1
InChIKeyNKQXWGKIRLSTAY-MOPGFXCFSA-N
MW364.48 g/mol
LogP4.22
Rot. Bonds6

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

(3R,4S)-3-(4-tert-butylphenyl)sulfonyl-4-fluoro-4-phenylbutan-1-ol (PubChem CID 154713337) has the molecular formula C20H25FO3S and a molecular weight of 364.48 g/mol. Its IUPAC name is (3R,4S)-3-(4-tert-butylphenyl)sulfonyl-4-fluoro-4-phenylbutan-1-ol.

Molecular Properties

Compound Name(3R,4S)-3-(4-tert-butylphenyl)sulfonyl-4-fluoro-4-phenylbutan-1-ol
PubChem CID154713337
Molecular FormulaC20H25FO3S
Molecular Weight364.48 g/mol
Exact Mass364.15
IUPAC Name(3R,4S)-3-(4-tert-butylphenyl)sulfonyl-4-fluoro-4-phenylbutan-1-ol
SMILESCC(C)(C)c1ccc(S(=O)(=O)[C@H](CCO)[C@@H](F)c2ccccc2)cc1
InChIInChI=1S/C20H25FO3S/c1-20(2,3)16-9-11-17(12-10-16)25(23,24)18(13-14-22)19(21)15-7-5-4-6-8-15/h4-12,18-19,22H,13-14H2,1-3H3/t18-,19+/m1/s1
InChIKeyNKQXWGKIRLSTAY-MOPGFXCFSA-N
XLogP4.22
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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
5-(4-Methylsulfonylphenyl)-6,6-diphenylhex-5-en-1-ol
CID 155552943

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(4-tert-butylphenyl)sulfonyl-4-fluoro-4-phenylbutan-1-ol?
The IUPAC name of (3R,4S)-3-(4-tert-butylphenyl)sulfonyl-4-fluoro-4-phenylbutan-1-ol (CID 154713337) is (3R,4S)-3-(4-tert-butylphenyl)sulfonyl-4-fluoro-4-phenylbutan-1-ol.
What is the SMILES notation for (3R,4S)-3-(4-tert-butylphenyl)sulfonyl-4-fluoro-4-phenylbutan-1-ol?
The canonical SMILES for (3R,4S)-3-(4-tert-butylphenyl)sulfonyl-4-fluoro-4-phenylbutan-1-ol is CC(C)(C)c1ccc(S(=O)(=O)[C@H](CCO)[C@@H](F)c2ccccc2)cc1.
What is the InChIKey of (3R,4S)-3-(4-tert-butylphenyl)sulfonyl-4-fluoro-4-phenylbutan-1-ol?
The InChIKey is NKQXWGKIRLSTAY-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H25FO3S/c1-20(2,3)16-9-11-17(12-10-16)25(23,24)18(13-14-22)19(21)15-7-5-4-6-8-15/h4-12,18-19,22H,13-14H2,1-3H3/t18-,19+/m1/s1.
What are the key properties of (3R,4S)-3-(4-tert-butylphenyl)sulfonyl-4-fluoro-4-phenylbutan-1-ol?
(3R,4S)-3-(4-tert-butylphenyl)sulfonyl-4-fluoro-4-phenylbutan-1-ol has a molecular weight of 364.48 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(4-tert-butylphenyl)sulfonyl-4-fluoro-4-phenylbutan-1-ol is sourced from PubChem (CID 154713337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).