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

C27H21F9O4S — CID 118212156

IUPAC[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutyl]methanol
SMILESO=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)CC(CO)C1
InChIInChI=1S/C27H21F9O4S/c28-19-8-10-20(11-9-19)41(38,39)24(12-16(13-24)14-37)17-4-6-18(7-5-17)25(26(31,32)33,27(34,35)36)40-15-21-22(29)2-1-3-23(21)30/h1-11,16,37H,12-15H2
InChIKeyWMHAORMWEWWAMP-UHFFFAOYSA-N
MW612.51 g/mol
LogP6.71
Rot. Bonds8

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

[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutyl]methanol (PubChem CID 118212156) has the molecular formula C27H21F9O4S and a molecular weight of 612.51 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)sulfonylcyclobutyl]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)sulfonylcyclobutyl]methanol
PubChem CID118212156
Molecular FormulaC27H21F9O4S
Molecular Weight612.51 g/mol
Exact Mass612.10
IUPAC Name[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutyl]methanol
SMILESO=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)CC(CO)C1
InChIInChI=1S/C27H21F9O4S/c28-19-8-10-20(11-9-19)41(38,39)24(12-16(13-24)14-37)17-4-6-18(7-5-17)25(26(31,32)33,27(34,35)36)40-15-21-22(29)2-1-3-23(21)30/h1-11,16,37H,12-15H2
InChIKeyWMHAORMWEWWAMP-UHFFFAOYSA-N
XLogP6.71
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.51
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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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)sulfonylcyclobutyl]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)sulfonylcyclobutyl]methanol (CID 118212156) is [3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutyl]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)sulfonylcyclobutyl]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)sulfonylcyclobutyl]methanol is O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)CC(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)sulfonylcyclobutyl]methanol?
The InChIKey is WMHAORMWEWWAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F9O4S/c28-19-8-10-20(11-9-19)41(38,39)24(12-16(13-24)14-37)17-4-6-18(7-5-17)25(26(31,32)33,27(34,35)36)40-15-21-22(29)2-1-3-23(21)30/h1-11,16,37H,12-15H2.
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)sulfonylcyclobutyl]methanol?
[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutyl]methanol has a molecular weight of 612.51 g/mol, XLogP of 6.71, 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)sulfonylcyclobutyl]methanol is sourced from PubChem (CID 118212156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).