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

C21H19FO2S — CID 135060782

IUPAC(1R,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-BKSPAHHJSA-N
MW354.45 g/mol
LogP4.91
Rot. Bonds5

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

(1R,2S)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenylethanol (PubChem CID 135060782) has the molecular formula C21H19FO2S and a molecular weight of 354.45 g/mol. Its IUPAC name is (1R,2S)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenylethanol.

Molecular Properties

Compound Name(1R,2S)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenylethanol
PubChem CID135060782
Molecular FormulaC21H19FO2S
Molecular Weight354.45 g/mol
Exact Mass354.11
IUPAC Name(1R,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-BKSPAHHJSA-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

(S,E)-1-(2-(4-(4-fluorostyryl)phenylsulfonyl)phenyl)ethanol
CID 11545423
(E)-1-(2-(4-(4-fluorostyryl)phenylsulfonyl)phenyl)ethanol
CID 21099378
Rac-1,1,1-trifluoro-2-(4-(o-tolylsulfonyl)phenyl)propan-2-ol
CID 11515715
(E)-(2-(4-(4-fluorostyryl)phenylsulfonyl)phenyl)methanol
CID 11559695
2-[4-(2-Ethylbenzenesulfonyl)phenyl]-1,1,1-trifluoropropan-2-ol
CID 52941221
Rac-2-(4-(2-cyclopropylphenylsulfonyl)phenyl)-1,1,1-trifluoropropan-2-ol
CID 52943645
Rac-2-(4-(2-tert-butylphenylsulfonyl)phenyl)-1,1,1-trifluoropropan-2-ol
CID 52946104
Rac-1,1,1-trifluoro-2-(4-(2-(trifluoromethyl)phenylsulfonyl)phenyl)propan-2-ol
CID 52949732
Rac-1,1,1-trifluoro-2-(4-(2-isopropylphenylsulfonyl)phenyl)propan-2-ol
CID 52945262
1,1,1-Trifluoro-2-[4-[2-(4-fluorophenyl)phenyl]sulfonylphenyl]propan-2-ol
CID 52946155
Rac-1,1,1-trifluoro-2-(4-(2-(2-hydroxypropan-2-yl)phenylsulfonyl)phenyl)propan-2-ol
CID 52946156
1-Phenyl-2-(phenylsulfinyl)ethanol
CID 288472

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenylethanol?
The IUPAC name of (1R,2S)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenylethanol (CID 135060782) is (1R,2S)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenylethanol.
What is the SMILES notation for (1R,2S)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenylethanol?
The canonical SMILES for (1R,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 (1R,2S)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenylethanol?
The InChIKey is BITQDBYWASRAFY-BKSPAHHJSA-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 (1R,2S)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenylethanol?
(1R,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 (1R,2S)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenylethanol is sourced from PubChem (CID 135060782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).