(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbutan-1-ol

C22H21FO5S2 — CID 101481379

IUPAC(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbutan-1-ol
SMILESO=S(=O)(c1ccccc1)C(F)([C@@H](CCO)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H21FO5S2/c23-22(29(25,26)19-12-6-2-7-13-19,30(27,28)20-14-8-3-9-15-20)21(16-17-24)18-10-4-1-5-11-18/h1-15,21,24H,16-17H2/t21-/m0/s1
InChIKeyIDSAPYYJYASCIU-NRFANRHFSA-N
MW448.54 g/mol
LogP3.72
Rot. Bonds8

About (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbutan-1-ol

(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbutan-1-ol (PubChem CID 101481379) has the molecular formula C22H21FO5S2 and a molecular weight of 448.54 g/mol. Its IUPAC name is (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbutan-1-ol.

Molecular Properties

Compound Name(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbutan-1-ol
PubChem CID101481379
Molecular FormulaC22H21FO5S2
Molecular Weight448.54 g/mol
Exact Mass448.08
IUPAC Name(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbutan-1-ol
SMILESO=S(=O)(c1ccccc1)C(F)([C@@H](CCO)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H21FO5S2/c23-22(29(25,26)19-12-6-2-7-13-19,30(27,28)20-14-8-3-9-15-20)21(16-17-24)18-10-4-1-5-11-18/h1-15,21,24H,16-17H2/t21-/m0/s1
InChIKeyIDSAPYYJYASCIU-NRFANRHFSA-N
XLogP3.72
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6,6-Bis(4-fluorophenyl)-5-(4-methylsulfonylphenyl)hex-5-en-1-ol
CID 155568868
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
[(E)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbut-1-enyl]benzene
CID 87640920
[(2R)-1,1-bis(benzenesulfonyl)-1-fluoropropan-2-yl]benzene
CID 16748421
1-[(2R)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-4-(2-methylpropyl)benzene
CID 44541794
(E)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-ol
CID 54762908
(2Z)-2-(5-fluoro-2-{2-(phenylsulfonyl)ethyl}benzyl)but-2-ene-1,4-diol
CID 71662018
[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbut-1-enyl]benzene
CID 101401558
(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]hexan-1-ol
CID 101483657
(3S)-4,4-bis(benzenesulfonyl)-3-(4-bromophenyl)-4-fluorobutan-1-ol
CID 101483660

Frequently Asked Questions

What is the IUPAC name of (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbutan-1-ol?
The IUPAC name of (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbutan-1-ol (CID 101481379) is (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbutan-1-ol.
What is the SMILES notation for (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbutan-1-ol?
The canonical SMILES for (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbutan-1-ol is O=S(=O)(c1ccccc1)C(F)([C@@H](CCO)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbutan-1-ol?
The InChIKey is IDSAPYYJYASCIU-NRFANRHFSA-N. The full InChI is InChI=1S/C22H21FO5S2/c23-22(29(25,26)19-12-6-2-7-13-19,30(27,28)20-14-8-3-9-15-20)21(16-17-24)18-10-4-1-5-11-18/h1-15,21,24H,16-17H2/t21-/m0/s1.
What are the key properties of (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbutan-1-ol?
(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbutan-1-ol has a molecular weight of 448.54 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbutan-1-ol is sourced from PubChem (CID 101481379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).