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

C29H21F9O5S — CID 118218810

IUPAC5-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(4-fluorophenyl)sulfonyl-2-oxocyclohexane-1-carbaldehyde
SMILESO=CC1CC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CCC1=O
InChIInChI=1S/C29H21F9O5S/c30-20-8-10-21(11-9-20)44(41,42)26(13-12-25(40)17(14-26)15-39)18-4-6-19(7-5-18)27(28(33,34)35,29(36,37)38)43-16-22-23(31)2-1-3-24(22)32/h1-11,15,17H,12-14,16H2
InChIKeyKNPLXLWBXFMDBO-UHFFFAOYSA-N
MW652.53 g/mol
LogP6.88
Rot. Bonds8

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

5-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(4-fluorophenyl)sulfonyl-2-oxocyclohexane-1-carbaldehyde (PubChem CID 118218810) has the molecular formula C29H21F9O5S and a molecular weight of 652.53 g/mol. Its IUPAC name is 5-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(4-fluorophenyl)sulfonyl-2-oxocyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name5-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(4-fluorophenyl)sulfonyl-2-oxocyclohexane-1-carbaldehyde
PubChem CID118218810
Molecular FormulaC29H21F9O5S
Molecular Weight652.53 g/mol
Exact Mass652.10
IUPAC Name5-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(4-fluorophenyl)sulfonyl-2-oxocyclohexane-1-carbaldehyde
SMILESO=CC1CC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CCC1=O
InChIInChI=1S/C29H21F9O5S/c30-20-8-10-21(11-9-20)44(41,42)26(13-12-25(40)17(14-26)15-39)18-4-6-19(7-5-18)27(28(33,34)35,29(36,37)38)43-16-22-23(31)2-1-3-24(22)32/h1-11,15,17H,12-14,16H2
InChIKeyKNPLXLWBXFMDBO-UHFFFAOYSA-N
XLogP6.88
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.53
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(4-fluorophenyl)sulfonyl-2-oxocyclohexane-1-carbaldehyde?
The IUPAC name of 5-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(4-fluorophenyl)sulfonyl-2-oxocyclohexane-1-carbaldehyde (CID 118218810) is 5-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(4-fluorophenyl)sulfonyl-2-oxocyclohexane-1-carbaldehyde.
What is the SMILES notation for 5-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(4-fluorophenyl)sulfonyl-2-oxocyclohexane-1-carbaldehyde?
The canonical SMILES for 5-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(4-fluorophenyl)sulfonyl-2-oxocyclohexane-1-carbaldehyde is O=CC1CC(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 5-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(4-fluorophenyl)sulfonyl-2-oxocyclohexane-1-carbaldehyde?
The InChIKey is KNPLXLWBXFMDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F9O5S/c30-20-8-10-21(11-9-20)44(41,42)26(13-12-25(40)17(14-26)15-39)18-4-6-19(7-5-18)27(28(33,34)35,29(36,37)38)43-16-22-23(31)2-1-3-24(22)32/h1-11,15,17H,12-14,16H2.
What are the key properties of 5-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(4-fluorophenyl)sulfonyl-2-oxocyclohexane-1-carbaldehyde?
5-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(4-fluorophenyl)sulfonyl-2-oxocyclohexane-1-carbaldehyde has a molecular weight of 652.53 g/mol, XLogP of 6.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(4-fluorophenyl)sulfonyl-2-oxocyclohexane-1-carbaldehyde is sourced from PubChem (CID 118218810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).