2,2-dimethylpropyl 4-cyclopropyl-1-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonylcyclohexane-1-carboxylate

C31H40F2O4S — CID 58623062

IUPAC2,2-dimethylpropyl 4-cyclopropyl-1-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonylcyclohexane-1-carboxylate
SMILESCC(C)(C)COC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(C)(F)F)cc3)cc2)CCC(C2CC2)CC1
InChIInChI=1S/C31H40F2O4S/c1-29(2,3)21-37-28(34)31(19-16-26(17-20-31)24-9-10-24)38(35,36)27-13-11-25(12-14-27)23-7-5-22(6-8-23)15-18-30(4,32)33/h5-8,11-14,24,26H,9-10,15-21H2,1-4H3
InChIKeyYLBOLBOXYLTVPB-UHFFFAOYSA-N
MW546.72 g/mol
LogP7.64
Rot. Bonds9

About 2,2-dimethylpropyl 4-cyclopropyl-1-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonylcyclohexane-1-carboxylate

2,2-dimethylpropyl 4-cyclopropyl-1-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonylcyclohexane-1-carboxylate (PubChem CID 58623062) has the molecular formula C31H40F2O4S and a molecular weight of 546.72 g/mol. Its IUPAC name is 2,2-dimethylpropyl 4-cyclopropyl-1-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropyl 4-cyclopropyl-1-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonylcyclohexane-1-carboxylate
PubChem CID58623062
Molecular FormulaC31H40F2O4S
Molecular Weight546.72 g/mol
Exact Mass546.26
IUPAC Name2,2-dimethylpropyl 4-cyclopropyl-1-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonylcyclohexane-1-carboxylate
SMILESCC(C)(C)COC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(C)(F)F)cc3)cc2)CCC(C2CC2)CC1
InChIInChI=1S/C31H40F2O4S/c1-29(2,3)21-37-28(34)31(19-16-26(17-20-31)24-9-10-24)38(35,36)27-13-11-25(12-14-27)23-7-5-22(6-8-23)15-18-30(4,32)33/h5-8,11-14,24,26H,9-10,15-21H2,1-4H3
InChIKeyYLBOLBOXYLTVPB-UHFFFAOYSA-N
XLogP7.64
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.72
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,2-dimethylpropyl 4-cyclopropyl-1-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonylcyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 4-cyclopropyl-1-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonylcyclohexane-1-carboxylate?
The IUPAC name of 2,2-dimethylpropyl 4-cyclopropyl-1-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonylcyclohexane-1-carboxylate (CID 58623062) is 2,2-dimethylpropyl 4-cyclopropyl-1-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonylcyclohexane-1-carboxylate.
What is the SMILES notation for 2,2-dimethylpropyl 4-cyclopropyl-1-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonylcyclohexane-1-carboxylate?
The canonical SMILES for 2,2-dimethylpropyl 4-cyclopropyl-1-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonylcyclohexane-1-carboxylate is CC(C)(C)COC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(C)(F)F)cc3)cc2)CCC(C2CC2)CC1.
What is the InChIKey of 2,2-dimethylpropyl 4-cyclopropyl-1-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonylcyclohexane-1-carboxylate?
The InChIKey is YLBOLBOXYLTVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F2O4S/c1-29(2,3)21-37-28(34)31(19-16-26(17-20-31)24-9-10-24)38(35,36)27-13-11-25(12-14-27)23-7-5-22(6-8-23)15-18-30(4,32)33/h5-8,11-14,24,26H,9-10,15-21H2,1-4H3.
What are the key properties of 2,2-dimethylpropyl 4-cyclopropyl-1-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonylcyclohexane-1-carboxylate?
2,2-dimethylpropyl 4-cyclopropyl-1-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonylcyclohexane-1-carboxylate has a molecular weight of 546.72 g/mol, XLogP of 7.64, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 4-cyclopropyl-1-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonylcyclohexane-1-carboxylate is sourced from PubChem (CID 58623062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).