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

C28H23F9O4S — CID 118212201

IUPAC[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentyl]methanol
SMILESO=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)CCC(CO)C1
InChIInChI=1S/C28H23F9O4S/c29-20-8-10-21(11-9-20)42(39,40)25(13-12-17(14-25)15-38)18-4-6-19(7-5-18)26(27(32,33)34,28(35,36)37)41-16-22-23(30)2-1-3-24(22)31/h1-11,17,38H,12-16H2
InChIKeyIBIASEDVWTYQEO-UHFFFAOYSA-N
MW626.54 g/mol
LogP7.10
Rot. Bonds8

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

[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentyl]methanol (PubChem CID 118212201) has the molecular formula C28H23F9O4S and a molecular weight of 626.54 g/mol. Its IUPAC name is [3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentyl]methanol.

Molecular Properties

Compound Name[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentyl]methanol
PubChem CID118212201
Molecular FormulaC28H23F9O4S
Molecular Weight626.54 g/mol
Exact Mass626.12
IUPAC Name[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentyl]methanol
SMILESO=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)CCC(CO)C1
InChIInChI=1S/C28H23F9O4S/c29-20-8-10-21(11-9-20)42(39,40)25(13-12-17(14-25)15-38)18-4-6-19(7-5-18)26(27(32,33)34,28(35,36)37)41-16-22-23(30)2-1-3-24(22)31/h1-11,17,38H,12-16H2
InChIKeyIBIASEDVWTYQEO-UHFFFAOYSA-N
XLogP7.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.54
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentyl]methanol?
The IUPAC name of [3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentyl]methanol (CID 118212201) is [3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentyl]methanol.
What is the SMILES notation for [3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentyl]methanol?
The canonical SMILES for [3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentyl]methanol is O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)CCC(CO)C1.
What is the InChIKey of [3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentyl]methanol?
The InChIKey is IBIASEDVWTYQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F9O4S/c29-20-8-10-21(11-9-20)42(39,40)25(13-12-17(14-25)15-38)18-4-6-19(7-5-18)26(27(32,33)34,28(35,36)37)41-16-22-23(30)2-1-3-24(22)31/h1-11,17,38H,12-16H2.
What are the key properties of [3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentyl]methanol?
[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentyl]methanol has a molecular weight of 626.54 g/mol, XLogP of 7.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentyl]methanol is sourced from PubChem (CID 118212201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).