methyl 4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexane-1-carboxylate

C23H20F8O4S — CID 118209389

IUPACmethyl 4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H20F8O4S/c1-35-19(32)14-10-12-20(13-11-14,36(33,34)18-8-6-17(24)7-9-18)15-2-4-16(5-3-15)21(25,22(26,27)28)23(29,30)31/h2-9,14H,10-13H2,1H3
InChIKeyGKHJFEGGZFNRJD-UHFFFAOYSA-N
MW544.46 g/mol
LogP6.15
Rot. Bonds5

About methyl 4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexane-1-carboxylate

methyl 4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexane-1-carboxylate (PubChem CID 118209389) has the molecular formula C23H20F8O4S and a molecular weight of 544.46 g/mol. Its IUPAC name is methyl 4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexane-1-carboxylate
PubChem CID118209389
Molecular FormulaC23H20F8O4S
Molecular Weight544.46 g/mol
Exact Mass544.10
IUPAC Namemethyl 4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H20F8O4S/c1-35-19(32)14-10-12-20(13-11-14,36(33,34)18-8-6-17(24)7-9-18)15-2-4-16(5-3-15)21(25,22(26,27)28)23(29,30)31/h2-9,14H,10-13H2,1H3
InChIKeyGKHJFEGGZFNRJD-UHFFFAOYSA-N
XLogP6.15
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.46
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexane-1-carboxylate (CID 118209389) is methyl 4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of methyl 4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexane-1-carboxylate?
The InChIKey is GKHJFEGGZFNRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F8O4S/c1-35-19(32)14-10-12-20(13-11-14,36(33,34)18-8-6-17(24)7-9-18)15-2-4-16(5-3-15)21(25,22(26,27)28)23(29,30)31/h2-9,14H,10-13H2,1H3.
What are the key properties of methyl 4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexane-1-carboxylate?
methyl 4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexane-1-carboxylate has a molecular weight of 544.46 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 118209389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).