(R)-[(1S)-5-(benzenesulfonylmethyl)-1-methylcyclohexa-2,4-dien-1-yl]-[4-(trifluoromethyl)phenyl]methanol

C22H21F3O3S — CID 11846248

IUPAC(R)-[(1S)-5-(benzenesulfonylmethyl)-1-methylcyclohexa-2,4-dien-1-yl]-[4-(trifluoromethyl)phenyl]methanol
SMILESC[C@@]1([C@@H](O)c2ccc(C(F)(F)F)cc2)C=CC=C(CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C22H21F3O3S/c1-21(20(26)17-9-11-18(12-10-17)22(23,24)25)13-5-6-16(14-21)15-29(27,28)19-7-3-2-4-8-19/h2-13,20,26H,14-15H2,1H3/t20-,21+/m0/s1
InChIKeyDXRKOIFYZSAOGM-LEWJYISDSA-N
MW422.47 g/mol
LogP5.11
Rot. Bonds5

About (R)-[(1S)-5-(benzenesulfonylmethyl)-1-methylcyclohexa-2,4-dien-1-yl]-[4-(trifluoromethyl)phenyl]methanol

(R)-[(1S)-5-(benzenesulfonylmethyl)-1-methylcyclohexa-2,4-dien-1-yl]-[4-(trifluoromethyl)phenyl]methanol (PubChem CID 11846248) has the molecular formula C22H21F3O3S and a molecular weight of 422.47 g/mol. Its IUPAC name is (R)-[(1S)-5-(benzenesulfonylmethyl)-1-methylcyclohexa-2,4-dien-1-yl]-[4-(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name(R)-[(1S)-5-(benzenesulfonylmethyl)-1-methylcyclohexa-2,4-dien-1-yl]-[4-(trifluoromethyl)phenyl]methanol
PubChem CID11846248
Molecular FormulaC22H21F3O3S
Molecular Weight422.47 g/mol
Exact Mass422.12
IUPAC Name(R)-[(1S)-5-(benzenesulfonylmethyl)-1-methylcyclohexa-2,4-dien-1-yl]-[4-(trifluoromethyl)phenyl]methanol
SMILESC[C@@]1([C@@H](O)c2ccc(C(F)(F)F)cc2)C=CC=C(CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C22H21F3O3S/c1-21(20(26)17-9-11-18(12-10-17)22(23,24)25)13-5-6-16(14-21)15-29(27,28)19-7-3-2-4-8-19/h2-13,20,26H,14-15H2,1H3/t20-,21+/m0/s1
InChIKeyDXRKOIFYZSAOGM-LEWJYISDSA-N
XLogP5.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.47
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1,1,3,3,3-Hexafluoro-2-(4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}phenyl)propan-2-ol
CID 118212096
(S,E)-1-(2-(4-(4-fluorostyryl)phenylsulfonyl)phenyl)ethanol
CID 11545423
(E)-1-(2-(4-(4-fluorostyryl)phenylsulfonyl)phenyl)ethanol
CID 21099378
Rac-2-(4-(2-tert-butylphenylsulfonyl)phenyl)-1,1,1-trifluoropropan-2-ol
CID 52946104
US9771320, Example 10
CID 118212056
US9771320, Example 125
CID 118220706
1-Phenyl-2-(phenylsulfinyl)ethanol
CID 288472
1-[2-(4-Hydroxymethylphenyl)cyclopenten-1-yl]-4-(methylsulfonyl)benzene
CID 10426661
3-(4-Methanesulfonyl-phenyl)-4,4-dimethyl-2-phenyl-cyclobut-2-enol
CID 18969768
US9771320, Example 128
CID 118220705
US9771320, Example 2
CID 118220742
US9771320, Example 15
CID 118220814

Frequently Asked Questions

What is the IUPAC name of (R)-[(1S)-5-(benzenesulfonylmethyl)-1-methylcyclohexa-2,4-dien-1-yl]-[4-(trifluoromethyl)phenyl]methanol?
The IUPAC name of (R)-[(1S)-5-(benzenesulfonylmethyl)-1-methylcyclohexa-2,4-dien-1-yl]-[4-(trifluoromethyl)phenyl]methanol (CID 11846248) is (R)-[(1S)-5-(benzenesulfonylmethyl)-1-methylcyclohexa-2,4-dien-1-yl]-[4-(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for (R)-[(1S)-5-(benzenesulfonylmethyl)-1-methylcyclohexa-2,4-dien-1-yl]-[4-(trifluoromethyl)phenyl]methanol?
The canonical SMILES for (R)-[(1S)-5-(benzenesulfonylmethyl)-1-methylcyclohexa-2,4-dien-1-yl]-[4-(trifluoromethyl)phenyl]methanol is C[C@@]1([C@@H](O)c2ccc(C(F)(F)F)cc2)C=CC=C(CS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of (R)-[(1S)-5-(benzenesulfonylmethyl)-1-methylcyclohexa-2,4-dien-1-yl]-[4-(trifluoromethyl)phenyl]methanol?
The InChIKey is DXRKOIFYZSAOGM-LEWJYISDSA-N. The full InChI is InChI=1S/C22H21F3O3S/c1-21(20(26)17-9-11-18(12-10-17)22(23,24)25)13-5-6-16(14-21)15-29(27,28)19-7-3-2-4-8-19/h2-13,20,26H,14-15H2,1H3/t20-,21+/m0/s1.
What are the key properties of (R)-[(1S)-5-(benzenesulfonylmethyl)-1-methylcyclohexa-2,4-dien-1-yl]-[4-(trifluoromethyl)phenyl]methanol?
(R)-[(1S)-5-(benzenesulfonylmethyl)-1-methylcyclohexa-2,4-dien-1-yl]-[4-(trifluoromethyl)phenyl]methanol has a molecular weight of 422.47 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[(1S)-5-(benzenesulfonylmethyl)-1-methylcyclohexa-2,4-dien-1-yl]-[4-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 11846248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).