2-[4-[4-methyl-6-propan-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]phenyl]sulfonylethanol

C24H29F3O6S2 — CID 123705457

IUPAC2-[4-[4-methyl-6-propan-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]phenyl]sulfonylethanol
SMILESCC(C)C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC(c2ccc(S(=O)(=O)CCO)cc2)O1
InChIInChI=1S/C24H29F3O6S2/c1-16(2)21-14-23(3,35(31,32)20-6-4-5-18(13-20)24(25,26)27)15-22(33-21)17-7-9-19(10-8-17)34(29,30)12-11-28/h4-10,13,16,21-22,28H,11-12,14-15H2,1-3H3
InChIKeyFXCRGFWDTILYGI-UHFFFAOYSA-N
MW534.62 g/mol
LogP4.58
Rot. Bonds7

About 2-[4-[4-methyl-6-propan-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]phenyl]sulfonylethanol

2-[4-[4-methyl-6-propan-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]phenyl]sulfonylethanol (PubChem CID 123705457) has the molecular formula C24H29F3O6S2 and a molecular weight of 534.62 g/mol. Its IUPAC name is 2-[4-[4-methyl-6-propan-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]phenyl]sulfonylethanol.

Molecular Properties

Compound Name2-[4-[4-methyl-6-propan-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]phenyl]sulfonylethanol
PubChem CID123705457
Molecular FormulaC24H29F3O6S2
Molecular Weight534.62 g/mol
Exact Mass534.14
IUPAC Name2-[4-[4-methyl-6-propan-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]phenyl]sulfonylethanol
SMILESCC(C)C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC(c2ccc(S(=O)(=O)CCO)cc2)O1
InChIInChI=1S/C24H29F3O6S2/c1-16(2)21-14-23(3,35(31,32)20-6-4-5-18(13-20)24(25,26)27)15-22(33-21)17-7-9-19(10-8-17)34(29,30)12-11-28/h4-10,13,16,21-22,28H,11-12,14-15H2,1-3H3
InChIKeyFXCRGFWDTILYGI-UHFFFAOYSA-N
XLogP4.58
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.62
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[4-methyl-6-propan-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]phenyl]sulfonylethanol with MolForge

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Related Compounds

[3-(Benzenesulfonyl)-2,2-difluoro-1-phenylbut-3-enoxy]methylbenzene
CID 72708013
(2R,3S)-2-Phenyl-3-((4-(trifluoromethyl)phenyl)thio)tetrahydro-2H-pyran
CID 85090297
4-(Benzenesulfonyl)-4-fluoro-1-phenylmethoxyoctan-3-ol
CID 102270642
[(1R,5R,6S)-5,6-bis(benzenesulfonyl)-3-fluorocyclohex-2-en-1-yl]oxymethylbenzene
CID 134854229
1-methyl-4-[(E)-2-[1,1,1-trifluoro-4-(4-methylphenyl)sulfonyl-2-phenylbut-3-yn-2-yl]oxyethenyl]sulfonylbenzene
CID 134932225
4-(Benzenesulfonyl)-4-fluoro-1-phenylmethoxynonadecan-3-ol
CID 135060993
4-(Benzenesulfonyl)-4-fluoro-1-phenylmethoxydodecan-3-ol
CID 135062260
4-(Benzenesulfonyl)-4-fluoro-1-phenylmethoxyheptadecan-3-ol
CID 135062265
(2R,3R,5R)-5-methyl-3-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]oxolane
CID 139047866
(E)-2-(benzenesulfonyl)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-en-1-ol
CID 10596293
1-[(2S)-3,3-difluoro-3-phenyl-2-phenylmethoxypropyl]sulfinyl-4-methylbenzene
CID 101624772
1-[(2S)-3,3-difluoro-2-phenylmethoxybutyl]sulfinyl-4-methylbenzene
CID 101624773

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-methyl-6-propan-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]phenyl]sulfonylethanol?
The IUPAC name of 2-[4-[4-methyl-6-propan-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]phenyl]sulfonylethanol (CID 123705457) is 2-[4-[4-methyl-6-propan-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]phenyl]sulfonylethanol.
What is the SMILES notation for 2-[4-[4-methyl-6-propan-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]phenyl]sulfonylethanol?
The canonical SMILES for 2-[4-[4-methyl-6-propan-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]phenyl]sulfonylethanol is CC(C)C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC(c2ccc(S(=O)(=O)CCO)cc2)O1.
What is the InChIKey of 2-[4-[4-methyl-6-propan-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]phenyl]sulfonylethanol?
The InChIKey is FXCRGFWDTILYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3O6S2/c1-16(2)21-14-23(3,35(31,32)20-6-4-5-18(13-20)24(25,26)27)15-22(33-21)17-7-9-19(10-8-17)34(29,30)12-11-28/h4-10,13,16,21-22,28H,11-12,14-15H2,1-3H3.
What are the key properties of 2-[4-[4-methyl-6-propan-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]phenyl]sulfonylethanol?
2-[4-[4-methyl-6-propan-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]phenyl]sulfonylethanol has a molecular weight of 534.62 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-methyl-6-propan-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]phenyl]sulfonylethanol is sourced from PubChem (CID 123705457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).