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

C22H21FO2S — CID 135061274

IUPAC(1R,2S)-2-fluoro-1-(4-methylphenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethanol
SMILESCc1ccc([C@@H](O)[C@@H](F)c2ccccc2[S@@](=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H21FO2S/c1-15-7-11-17(12-8-15)22(24)21(23)19-5-3-4-6-20(19)26(25)18-13-9-16(2)10-14-18/h3-14,21-22,24H,1-2H3/t21-,22+,26-/m0/s1
InChIKeyXOWIIGPJFIQLDI-VRUMLPLGSA-N
MW368.47 g/mol
LogP5.21
Rot. Bonds5

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

(1R,2S)-2-fluoro-1-(4-methylphenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethanol (PubChem CID 135061274) has the molecular formula C22H21FO2S and a molecular weight of 368.47 g/mol. Its IUPAC name is (1R,2S)-2-fluoro-1-(4-methylphenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethanol.

Molecular Properties

Compound Name(1R,2S)-2-fluoro-1-(4-methylphenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethanol
PubChem CID135061274
Molecular FormulaC22H21FO2S
Molecular Weight368.47 g/mol
Exact Mass368.12
IUPAC Name(1R,2S)-2-fluoro-1-(4-methylphenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethanol
SMILESCc1ccc([C@@H](O)[C@@H](F)c2ccccc2[S@@](=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H21FO2S/c1-15-7-11-17(12-8-15)22(24)21(23)19-5-3-4-6-20(19)26(25)18-13-9-16(2)10-14-18/h3-14,21-22,24H,1-2H3/t21-,22+,26-/m0/s1
InChIKeyXOWIIGPJFIQLDI-VRUMLPLGSA-N
XLogP5.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-fluoro-1-(4-methylphenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethanol?
The IUPAC name of (1R,2S)-2-fluoro-1-(4-methylphenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethanol (CID 135061274) is (1R,2S)-2-fluoro-1-(4-methylphenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethanol.
What is the SMILES notation for (1R,2S)-2-fluoro-1-(4-methylphenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethanol?
The canonical SMILES for (1R,2S)-2-fluoro-1-(4-methylphenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethanol is Cc1ccc([C@@H](O)[C@@H](F)c2ccccc2[S@@](=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (1R,2S)-2-fluoro-1-(4-methylphenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethanol?
The InChIKey is XOWIIGPJFIQLDI-VRUMLPLGSA-N. The full InChI is InChI=1S/C22H21FO2S/c1-15-7-11-17(12-8-15)22(24)21(23)19-5-3-4-6-20(19)26(25)18-13-9-16(2)10-14-18/h3-14,21-22,24H,1-2H3/t21-,22+,26-/m0/s1.
What are the key properties of (1R,2S)-2-fluoro-1-(4-methylphenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethanol?
(1R,2S)-2-fluoro-1-(4-methylphenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethanol has a molecular weight of 368.47 g/mol, XLogP of 5.21, 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-1-(4-methylphenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethanol is sourced from PubChem (CID 135061274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).