(1S,2S)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenylethanol

C21H19FO2S — CID 135061397

IUPAC(1S,2S)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenylethanol
SMILESCc1ccc([S@](=O)c2ccccc2[C@H](F)[C@@H](O)c2ccccc2)cc1
InChIInChI=1S/C21H19FO2S/c1-15-11-13-17(14-12-15)25(24)19-10-6-5-9-18(19)20(22)21(23)16-7-3-2-4-8-16/h2-14,20-21,23H,1H3/t20-,21-,25-/m0/s1
InChIKeyBITQDBYWASRAFY-WATLYSKOSA-N
MW354.45 g/mol
LogP4.91
Rot. Bonds5

About (1S,2S)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenylethanol

(1S,2S)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenylethanol (PubChem CID 135061397) has the molecular formula C21H19FO2S and a molecular weight of 354.45 g/mol. Its IUPAC name is (1S,2S)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenylethanol.

Molecular Properties

Compound Name(1S,2S)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenylethanol
PubChem CID135061397
Molecular FormulaC21H19FO2S
Molecular Weight354.45 g/mol
Exact Mass354.11
IUPAC Name(1S,2S)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenylethanol
SMILESCc1ccc([S@](=O)c2ccccc2[C@H](F)[C@@H](O)c2ccccc2)cc1
InChIInChI=1S/C21H19FO2S/c1-15-11-13-17(14-12-15)25(24)19-10-6-5-9-18(19)20(22)21(23)16-7-3-2-4-8-16/h2-14,20-21,23H,1H3/t20-,21-,25-/m0/s1
InChIKeyBITQDBYWASRAFY-WATLYSKOSA-N
XLogP4.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S)-1-(4-chlorophenyl)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethanol
CID 135061588
1-[(1R,2R)-3-(benzenesulfonyl)-2-(4-chlorophenyl)-1-fluoropropyl]-2-[(S)-(4-methylphenyl)sulfinyl]benzene
CID 57342300
1-[(1R)-1-bromoethyl]-2-(4-methylphenyl)sulfinylbenzene
CID 102282736
(1R)-2-[2-(4-methylphenyl)sulfinylphenyl]-1-phenylethanol
CID 102211608
N-[(1R,2S)-1-(2-bromophenyl)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethyl]-4-methylbenzenesulfinamide
CID 135060994
(3S)-2-methyl-3-[2-(4-methylphenyl)sulfinylphenyl]butan-2-ol
CID 101071114
tert-butyl (3R,4R)-3-(4-chlorophenyl)-4-fluoro-4-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butanoate
CID 57342647
(1R,2S)-2-chloro-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylethanol
CID 10613755
(S)-4-methyl-N-[(1R,2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenyl-2-tri(propan-2-yl)silyloxyethyl]benzenesulfinamide
CID 11273733
1-methyl-2-[2-(4-methylphenyl)sulfinylphenyl]benzene
CID 102101536
4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]pent-4-enenitrile
CID 62705083
1-fluoro-3-(4-methylphenyl)sulfinyl-2-phenylbenzene
CID 119025559

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenylethanol?
The IUPAC name of (1S,2S)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenylethanol (CID 135061397) is (1S,2S)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenylethanol.
What is the SMILES notation for (1S,2S)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenylethanol?
The canonical SMILES for (1S,2S)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenylethanol is Cc1ccc([S@](=O)c2ccccc2[C@H](F)[C@@H](O)c2ccccc2)cc1.
What is the InChIKey of (1S,2S)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenylethanol?
The InChIKey is BITQDBYWASRAFY-WATLYSKOSA-N. The full InChI is InChI=1S/C21H19FO2S/c1-15-11-13-17(14-12-15)25(24)19-10-6-5-9-18(19)20(22)21(23)16-7-3-2-4-8-16/h2-14,20-21,23H,1H3/t20-,21-,25-/m0/s1.
What are the key properties of (1S,2S)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenylethanol?
(1S,2S)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenylethanol has a molecular weight of 354.45 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenylethanol is sourced from PubChem (CID 135061397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).