(1S,2R,3S,4S)-2-fluoro-3-[(4-methylphenyl)sulfonylmethyl]-1-phenyl-2-(trifluoromethyl)pentane-1,4-diol

C20H22F4O4S — CID 11004575

IUPAC(1S,2R,3S,4S)-2-fluoro-3-[(4-methylphenyl)sulfonylmethyl]-1-phenyl-2-(trifluoromethyl)pentane-1,4-diol
SMILESCc1ccc(S(=O)(=O)C[C@@H]([C@H](C)O)[C@@](F)([C@@H](O)c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C20H22F4O4S/c1-13-8-10-16(11-9-13)29(27,28)12-17(14(2)25)19(21,20(22,23)24)18(26)15-6-4-3-5-7-15/h3-11,14,17-18,25-26H,12H2,1-2H3/t14-,17-,18-,19+/m0/s1
InChIKeyLGFOQHLQWUYCRR-UDTPNQRGSA-N
MW434.45 g/mol
LogP3.77
Rot. Bonds7

About (1S,2R,3S,4S)-2-fluoro-3-[(4-methylphenyl)sulfonylmethyl]-1-phenyl-2-(trifluoromethyl)pentane-1,4-diol

(1S,2R,3S,4S)-2-fluoro-3-[(4-methylphenyl)sulfonylmethyl]-1-phenyl-2-(trifluoromethyl)pentane-1,4-diol (PubChem CID 11004575) has the molecular formula C20H22F4O4S and a molecular weight of 434.45 g/mol. Its IUPAC name is (1S,2R,3S,4S)-2-fluoro-3-[(4-methylphenyl)sulfonylmethyl]-1-phenyl-2-(trifluoromethyl)pentane-1,4-diol.

Molecular Properties

Compound Name(1S,2R,3S,4S)-2-fluoro-3-[(4-methylphenyl)sulfonylmethyl]-1-phenyl-2-(trifluoromethyl)pentane-1,4-diol
PubChem CID11004575
Molecular FormulaC20H22F4O4S
Molecular Weight434.45 g/mol
Exact Mass434.12
IUPAC Name(1S,2R,3S,4S)-2-fluoro-3-[(4-methylphenyl)sulfonylmethyl]-1-phenyl-2-(trifluoromethyl)pentane-1,4-diol
SMILESCc1ccc(S(=O)(=O)C[C@@H]([C@H](C)O)[C@@](F)([C@@H](O)c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C20H22F4O4S/c1-13-8-10-16(11-9-13)29(27,28)12-17(14(2)25)19(21,20(22,23)24)18(26)15-6-4-3-5-7-15/h3-11,14,17-18,25-26H,12H2,1-2H3/t14-,17-,18-,19+/m0/s1
InChIKeyLGFOQHLQWUYCRR-UDTPNQRGSA-N
XLogP3.77
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2R,3S,4S)-2-fluoro-3-[(4-methylphenyl)sulfonylmethyl]-1-phenyl-2-(trifluoromethyl)pentane-1,4-diol with MolForge

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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
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-1,1,1-trifluoro-2-(4-(phenylsulfonyl)phenyl)propan-2-ol
CID 52944762
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
US9771320, Example 10
CID 118212056
US9771320, Example 125
CID 118220706
Rac-1,1,1-trifluoro-2-(4-(2-fluorophenylsulfonyl)phenyl)propan-2-ol
CID 52941220
Rac-1,1,1-trifluoro-2-(4-(4-fluorophenylsulfonyl)phenyl)propan-2-ol
CID 52942397

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S)-2-fluoro-3-[(4-methylphenyl)sulfonylmethyl]-1-phenyl-2-(trifluoromethyl)pentane-1,4-diol?
The IUPAC name of (1S,2R,3S,4S)-2-fluoro-3-[(4-methylphenyl)sulfonylmethyl]-1-phenyl-2-(trifluoromethyl)pentane-1,4-diol (CID 11004575) is (1S,2R,3S,4S)-2-fluoro-3-[(4-methylphenyl)sulfonylmethyl]-1-phenyl-2-(trifluoromethyl)pentane-1,4-diol.
What is the SMILES notation for (1S,2R,3S,4S)-2-fluoro-3-[(4-methylphenyl)sulfonylmethyl]-1-phenyl-2-(trifluoromethyl)pentane-1,4-diol?
The canonical SMILES for (1S,2R,3S,4S)-2-fluoro-3-[(4-methylphenyl)sulfonylmethyl]-1-phenyl-2-(trifluoromethyl)pentane-1,4-diol is Cc1ccc(S(=O)(=O)C[C@@H]([C@H](C)O)[C@@](F)([C@@H](O)c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of (1S,2R,3S,4S)-2-fluoro-3-[(4-methylphenyl)sulfonylmethyl]-1-phenyl-2-(trifluoromethyl)pentane-1,4-diol?
The InChIKey is LGFOQHLQWUYCRR-UDTPNQRGSA-N. The full InChI is InChI=1S/C20H22F4O4S/c1-13-8-10-16(11-9-13)29(27,28)12-17(14(2)25)19(21,20(22,23)24)18(26)15-6-4-3-5-7-15/h3-11,14,17-18,25-26H,12H2,1-2H3/t14-,17-,18-,19+/m0/s1.
What are the key properties of (1S,2R,3S,4S)-2-fluoro-3-[(4-methylphenyl)sulfonylmethyl]-1-phenyl-2-(trifluoromethyl)pentane-1,4-diol?
(1S,2R,3S,4S)-2-fluoro-3-[(4-methylphenyl)sulfonylmethyl]-1-phenyl-2-(trifluoromethyl)pentane-1,4-diol has a molecular weight of 434.45 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S)-2-fluoro-3-[(4-methylphenyl)sulfonylmethyl]-1-phenyl-2-(trifluoromethyl)pentane-1,4-diol is sourced from PubChem (CID 11004575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).