(1R,5S)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-6-oxabicyclo[3.1.0]hexane

C27H19F9O4S — CID 91820649

IUPAC(1R,5S)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-6-oxabicyclo[3.1.0]hexane
SMILESO=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)C[C@@H]2O[C@@H]2C1
InChIInChI=1S/C27H19F9O4S/c28-17-8-10-18(11-9-17)41(37,38)24(12-22-23(13-24)40-22)15-4-6-16(7-5-15)25(26(31,32)33,27(34,35)36)39-14-19-20(29)2-1-3-21(19)30/h1-11,22-23H,12-14H2/t22-,23+,24?
InChIKeyWMBFBWXOEHDWRM-VSGJHWFKSA-N
MW610.49 g/mol
LogP6.87
Rot. Bonds7

About (1R,5S)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-6-oxabicyclo[3.1.0]hexane

(1R,5S)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-6-oxabicyclo[3.1.0]hexane (PubChem CID 91820649) has the molecular formula C27H19F9O4S and a molecular weight of 610.49 g/mol. Its IUPAC name is (1R,5S)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-6-oxabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,5S)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-6-oxabicyclo[3.1.0]hexane
PubChem CID91820649
Molecular FormulaC27H19F9O4S
Molecular Weight610.49 g/mol
Exact Mass610.09
IUPAC Name(1R,5S)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-6-oxabicyclo[3.1.0]hexane
SMILESO=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)C[C@@H]2O[C@@H]2C1
InChIInChI=1S/C27H19F9O4S/c28-17-8-10-18(11-9-17)41(37,38)24(12-22-23(13-24)40-22)15-4-6-16(7-5-15)25(26(31,32)33,27(34,35)36)39-14-19-20(29)2-1-3-21(19)30/h1-11,22-23H,12-14H2/t22-,23+,24?
InChIKeyWMBFBWXOEHDWRM-VSGJHWFKSA-N
XLogP6.87
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.49
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-6-oxabicyclo[3.1.0]hexane?
The IUPAC name of (1R,5S)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-6-oxabicyclo[3.1.0]hexane (CID 91820649) is (1R,5S)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-6-oxabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,5S)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-6-oxabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,5S)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-6-oxabicyclo[3.1.0]hexane is O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)C[C@@H]2O[C@@H]2C1.
What is the InChIKey of (1R,5S)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-6-oxabicyclo[3.1.0]hexane?
The InChIKey is WMBFBWXOEHDWRM-VSGJHWFKSA-N. The full InChI is InChI=1S/C27H19F9O4S/c28-17-8-10-18(11-9-17)41(37,38)24(12-22-23(13-24)40-22)15-4-6-16(7-5-15)25(26(31,32)33,27(34,35)36)39-14-19-20(29)2-1-3-21(19)30/h1-11,22-23H,12-14H2/t22-,23+,24?.
What are the key properties of (1R,5S)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-6-oxabicyclo[3.1.0]hexane?
(1R,5S)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-6-oxabicyclo[3.1.0]hexane has a molecular weight of 610.49 g/mol, XLogP of 6.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-6-oxabicyclo[3.1.0]hexane is sourced from PubChem (CID 91820649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).