4-(benzenesulfonyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclohexan-1-ol

C28H26F6O4S — CID 123625430

IUPAC4-(benzenesulfonyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclohexan-1-ol
SMILESO=S(=O)(c1ccccc1)C1(c2ccc(C(OCc3ccccc3)(C(F)(F)F)C(F)(F)F)cc2)CCC(O)CC1
InChIInChI=1S/C28H26F6O4S/c29-27(30,31)26(28(32,33)34,38-19-20-7-3-1-4-8-20)22-13-11-21(12-14-22)25(17-15-23(35)16-18-25)39(36,37)24-9-5-2-6-10-24/h1-14,23,35H,15-19H2
InChIKeyKVMWSIZVKBNGPP-UHFFFAOYSA-N
MW572.57 g/mol
LogP6.83
Rot. Bonds7

About 4-(benzenesulfonyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclohexan-1-ol

4-(benzenesulfonyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclohexan-1-ol (PubChem CID 123625430) has the molecular formula C28H26F6O4S and a molecular weight of 572.57 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-(benzenesulfonyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclohexan-1-ol
PubChem CID123625430
Molecular FormulaC28H26F6O4S
Molecular Weight572.57 g/mol
Exact Mass572.15
IUPAC Name4-(benzenesulfonyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclohexan-1-ol
SMILESO=S(=O)(c1ccccc1)C1(c2ccc(C(OCc3ccccc3)(C(F)(F)F)C(F)(F)F)cc2)CCC(O)CC1
InChIInChI=1S/C28H26F6O4S/c29-27(30,31)26(28(32,33)34,38-19-20-7-3-1-4-8-20)22-13-11-21(12-14-22)25(17-15-23(35)16-18-25)39(36,37)24-9-5-2-6-10-24/h1-14,23,35H,15-19H2
InChIKeyKVMWSIZVKBNGPP-UHFFFAOYSA-N
XLogP6.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.57
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(benzenesulfonyl)-2-bromo-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclohexan-1-one
CID 123643816
3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]-6-oxabicyclo[3.1.0]hexane
CID 123959621
[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclobutyl]carbamic acid
CID 122669301
N-benzyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentan-1-amine
CID 118212160
3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclopentan-1-amine
CID 118220797
3-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentan-1-ol
CID 123681188
3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzonitrile
CID 122679521
N-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]pyridine-4-carboxamide
CID 118209345
N-benzyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutan-1-amine
CID 118220796
1-[1-(benzenesulfonyl)cyclopentyl]-4-(1,1,2,2,2-pentafluoroethyl)benzene
CID 150543071
1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)benzene
CID 122677016
3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-N-[(4-methylphenyl)methyl]cyclopentan-1-amine
CID 144882196

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclohexan-1-ol?
The IUPAC name of 4-(benzenesulfonyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclohexan-1-ol (CID 123625430) is 4-(benzenesulfonyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclohexan-1-ol.
What is the SMILES notation for 4-(benzenesulfonyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclohexan-1-ol?
The canonical SMILES for 4-(benzenesulfonyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclohexan-1-ol is O=S(=O)(c1ccccc1)C1(c2ccc(C(OCc3ccccc3)(C(F)(F)F)C(F)(F)F)cc2)CCC(O)CC1.
What is the InChIKey of 4-(benzenesulfonyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclohexan-1-ol?
The InChIKey is KVMWSIZVKBNGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F6O4S/c29-27(30,31)26(28(32,33)34,38-19-20-7-3-1-4-8-20)22-13-11-21(12-14-22)25(17-15-23(35)16-18-25)39(36,37)24-9-5-2-6-10-24/h1-14,23,35H,15-19H2.
What are the key properties of 4-(benzenesulfonyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclohexan-1-ol?
4-(benzenesulfonyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclohexan-1-ol has a molecular weight of 572.57 g/mol, XLogP of 6.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclohexan-1-ol is sourced from PubChem (CID 123625430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).