tert-butyl 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

C33H29F9O6S — CID 118209343

IUPACtert-butyl 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
SMILESCC(C)(C)OC(=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/C33H29F9O6S/c1-29(2,3)48-28(44)23-17-30(16-15-27(23)43,49(45,46)22-13-11-21(34)12-14-22)19-7-9-20(10-8-19)31(32(37,38)39,33(40,41)42)47-18-24-25(35)5-4-6-26(24)36/h4-14,23H,15-18H2,1-3H3
InChIKeyMRQNMQXBEHOVRY-UHFFFAOYSA-N
MW724.64 g/mol
LogP8.02
Rot. Bonds8

About tert-butyl 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

tert-butyl 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 118209343) has the molecular formula C33H29F9O6S and a molecular weight of 724.64 g/mol. Its IUPAC name is tert-butyl 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 Nametert-butyl 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 CID118209343
Molecular FormulaC33H29F9O6S
Molecular Weight724.64 g/mol
Exact Mass724.15
IUPAC Nametert-butyl 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
SMILESCC(C)(C)OC(=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/C33H29F9O6S/c1-29(2,3)48-28(44)23-17-30(16-15-27(23)43,49(45,46)22-13-11-21(34)12-14-22)19-7-9-20(10-8-19)31(32(37,38)39,33(40,41)42)47-18-24-25(35)5-4-6-26(24)36/h4-14,23H,15-18H2,1-3H3
InChIKeyMRQNMQXBEHOVRY-UHFFFAOYSA-N
XLogP8.02
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.64
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 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 tert-butyl 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 118209343) is tert-butyl 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 tert-butyl 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 tert-butyl 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 CC(C)(C)OC(=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 tert-butyl 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 MRQNMQXBEHOVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F9O6S/c1-29(2,3)48-28(44)23-17-30(16-15-27(23)43,49(45,46)22-13-11-21(34)12-14-22)19-7-9-20(10-8-19)31(32(37,38)39,33(40,41)42)47-18-24-25(35)5-4-6-26(24)36/h4-14,23H,15-18H2,1-3H3.
What are the key properties of tert-butyl 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?
tert-butyl 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 724.64 g/mol, XLogP of 8.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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 118209343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).