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

C21H18ClFO2S — CID 135061588

IUPAC(1R,2S)-1-(4-chlorophenyl)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethanol
SMILESCc1ccc([S@](=O)c2ccccc2[C@H](F)[C@H](O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H18ClFO2S/c1-14-6-12-17(13-7-14)26(25)19-5-3-2-4-18(19)20(23)21(24)15-8-10-16(22)11-9-15/h2-13,20-21,24H,1H3/t20-,21+,26-/m0/s1
InChIKeyAAKCABDYFACWCK-UZINWLIJSA-N
MW388.89 g/mol
LogP5.56
Rot. Bonds5

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

(1R,2S)-1-(4-chlorophenyl)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethanol (PubChem CID 135061588) has the molecular formula C21H18ClFO2S and a molecular weight of 388.89 g/mol. Its IUPAC name is (1R,2S)-1-(4-chlorophenyl)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethanol.

Molecular Properties

Compound Name(1R,2S)-1-(4-chlorophenyl)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethanol
PubChem CID135061588
Molecular FormulaC21H18ClFO2S
Molecular Weight388.89 g/mol
Exact Mass388.07
IUPAC Name(1R,2S)-1-(4-chlorophenyl)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethanol
SMILESCc1ccc([S@](=O)c2ccccc2[C@H](F)[C@H](O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H18ClFO2S/c1-14-6-12-17(13-7-14)26(25)19-5-3-2-4-18(19)20(23)21(24)15-8-10-16(22)11-9-15/h2-13,20-21,24H,1H3/t20-,21+,26-/m0/s1
InChIKeyAAKCABDYFACWCK-UZINWLIJSA-N
XLogP5.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.89
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(4-chlorophenyl)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethanol?
The IUPAC name of (1R,2S)-1-(4-chlorophenyl)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethanol (CID 135061588) is (1R,2S)-1-(4-chlorophenyl)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethanol.
What is the SMILES notation for (1R,2S)-1-(4-chlorophenyl)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethanol?
The canonical SMILES for (1R,2S)-1-(4-chlorophenyl)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethanol is Cc1ccc([S@](=O)c2ccccc2[C@H](F)[C@H](O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (1R,2S)-1-(4-chlorophenyl)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethanol?
The InChIKey is AAKCABDYFACWCK-UZINWLIJSA-N. The full InChI is InChI=1S/C21H18ClFO2S/c1-14-6-12-17(13-7-14)26(25)19-5-3-2-4-18(19)20(23)21(24)15-8-10-16(22)11-9-15/h2-13,20-21,24H,1H3/t20-,21+,26-/m0/s1.
What are the key properties of (1R,2S)-1-(4-chlorophenyl)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethanol?
(1R,2S)-1-(4-chlorophenyl)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethanol has a molecular weight of 388.89 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(4-chlorophenyl)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethanol is sourced from PubChem (CID 135061588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).