methyl 5-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(4-fluorophenyl)sulfonyl-2-oxocyclohexane-1-carboxylate

C30H23F9O6S — CID 118209364

IUPACmethyl 5-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(4-fluorophenyl)sulfonyl-2-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1CC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CCC1=O
InChIInChI=1S/C30H23F9O6S/c1-44-26(41)21-15-27(14-13-25(21)40,46(42,43)20-11-9-19(31)10-12-20)17-5-7-18(8-6-17)28(29(34,35)36,30(37,38)39)45-16-22-23(32)3-2-4-24(22)33/h2-12,21H,13-16H2,1H3
InChIKeyCNDJQBQPKNGHSW-UHFFFAOYSA-N
MW682.56 g/mol
LogP6.85
Rot. Bonds8

About methyl 5-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(4-fluorophenyl)sulfonyl-2-oxocyclohexane-1-carboxylate

methyl 5-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(4-fluorophenyl)sulfonyl-2-oxocyclohexane-1-carboxylate (PubChem CID 118209364) has the molecular formula C30H23F9O6S and a molecular weight of 682.56 g/mol. Its IUPAC name is methyl 5-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(4-fluorophenyl)sulfonyl-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(4-fluorophenyl)sulfonyl-2-oxocyclohexane-1-carboxylate
PubChem CID118209364
Molecular FormulaC30H23F9O6S
Molecular Weight682.56 g/mol
Exact Mass682.11
IUPAC Namemethyl 5-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(4-fluorophenyl)sulfonyl-2-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1CC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CCC1=O
InChIInChI=1S/C30H23F9O6S/c1-44-26(41)21-15-27(14-13-25(21)40,46(42,43)20-11-9-19(31)10-12-20)17-5-7-18(8-6-17)28(29(34,35)36,30(37,38)39)45-16-22-23(32)3-2-4-24(22)33/h2-12,21H,13-16H2,1H3
InChIKeyCNDJQBQPKNGHSW-UHFFFAOYSA-N
XLogP6.85
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.56
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 5-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(4-fluorophenyl)sulfonyl-2-oxocyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(4-fluorophenyl)sulfonyl-2-oxocyclohexane-1-carboxylate?
The IUPAC name of methyl 5-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(4-fluorophenyl)sulfonyl-2-oxocyclohexane-1-carboxylate (CID 118209364) is methyl 5-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(4-fluorophenyl)sulfonyl-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 5-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(4-fluorophenyl)sulfonyl-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 5-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(4-fluorophenyl)sulfonyl-2-oxocyclohexane-1-carboxylate is COC(=O)C1CC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CCC1=O.
What is the InChIKey of methyl 5-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(4-fluorophenyl)sulfonyl-2-oxocyclohexane-1-carboxylate?
The InChIKey is CNDJQBQPKNGHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F9O6S/c1-44-26(41)21-15-27(14-13-25(21)40,46(42,43)20-11-9-19(31)10-12-20)17-5-7-18(8-6-17)28(29(34,35)36,30(37,38)39)45-16-22-23(32)3-2-4-24(22)33/h2-12,21H,13-16H2,1H3.
What are the key properties of methyl 5-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(4-fluorophenyl)sulfonyl-2-oxocyclohexane-1-carboxylate?
methyl 5-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(4-fluorophenyl)sulfonyl-2-oxocyclohexane-1-carboxylate has a molecular weight of 682.56 g/mol, XLogP of 6.85, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(4-fluorophenyl)sulfonyl-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 118209364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).