4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexan-1-ol

C28H23F9O4S — CID 118209381

IUPAC4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexan-1-ol
SMILESO=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)CCC(O)CC1
InChIInChI=1S/C28H23F9O4S/c29-19-8-10-21(11-9-19)42(39,40)25(14-12-20(38)13-15-25)17-4-6-18(7-5-17)26(27(32,33)34,28(35,36)37)41-16-22-23(30)2-1-3-24(22)31/h1-11,20,38H,12-16H2
InChIKeyZOLKOMDJVLOPJV-UHFFFAOYSA-N
MW626.54 g/mol
LogP7.24
Rot. Bonds7

About 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexan-1-ol

4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexan-1-ol (PubChem CID 118209381) has the molecular formula C28H23F9O4S and a molecular weight of 626.54 g/mol. Its IUPAC name is 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexan-1-ol
PubChem CID118209381
Molecular FormulaC28H23F9O4S
Molecular Weight626.54 g/mol
Exact Mass626.12
IUPAC Name4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexan-1-ol
SMILESO=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)CCC(O)CC1
InChIInChI=1S/C28H23F9O4S/c29-19-8-10-21(11-9-19)42(39,40)25(14-12-20(38)13-15-25)17-4-6-18(7-5-17)26(27(32,33)34,28(35,36)37)41-16-22-23(30)2-1-3-24(22)31/h1-11,20,38H,12-16H2
InChIKeyZOLKOMDJVLOPJV-UHFFFAOYSA-N
XLogP7.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.54
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexan-1-ol?
The IUPAC name of 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexan-1-ol (CID 118209381) is 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexan-1-ol.
What is the SMILES notation for 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexan-1-ol?
The canonical SMILES for 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexan-1-ol is O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)CCC(O)CC1.
What is the InChIKey of 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexan-1-ol?
The InChIKey is ZOLKOMDJVLOPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F9O4S/c29-19-8-10-21(11-9-19)42(39,40)25(14-12-20(38)13-15-25)17-4-6-18(7-5-17)26(27(32,33)34,28(35,36)37)41-16-22-23(30)2-1-3-24(22)31/h1-11,20,38H,12-16H2.
What are the key properties of 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexan-1-ol?
4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexan-1-ol has a molecular weight of 626.54 g/mol, XLogP of 7.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexan-1-ol is sourced from PubChem (CID 118209381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).