pentyl 3-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoate

C27H31F5O4S — CID 59001659

IUPACpentyl 3-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoate
SMILESCCCCCOC(=O)CCC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C27H31F5O4S/c1-2-3-4-17-36-25(33)12-5-19-13-15-26(16-14-19,23-18-21(28)8-11-24(23)29)37(34,35)22-9-6-20(7-10-22)27(30,31)32/h6-11,18-19H,2-5,12-17H2,1H3
InChIKeyKRQVZYSSPACMPA-UHFFFAOYSA-N
MW546.60 g/mol
LogP7.36
Rot. Bonds10

About pentyl 3-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoate

pentyl 3-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoate (PubChem CID 59001659) has the molecular formula C27H31F5O4S and a molecular weight of 546.60 g/mol. Its IUPAC name is pentyl 3-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoate.

Molecular Properties

Compound Namepentyl 3-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoate
PubChem CID59001659
Molecular FormulaC27H31F5O4S
Molecular Weight546.60 g/mol
Exact Mass546.19
IUPAC Namepentyl 3-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoate
SMILESCCCCCOC(=O)CCC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C27H31F5O4S/c1-2-3-4-17-36-25(33)12-5-19-13-15-26(16-14-19,23-18-21(28)8-11-24(23)29)37(34,35)22-9-6-20(7-10-22)27(30,31)32/h6-11,18-19H,2-5,12-17H2,1H3
InChIKeyKRQVZYSSPACMPA-UHFFFAOYSA-N
XLogP7.36
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.60
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentyl 3-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoate?
The IUPAC name of pentyl 3-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoate (CID 59001659) is pentyl 3-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoate.
What is the SMILES notation for pentyl 3-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoate?
The canonical SMILES for pentyl 3-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoate is CCCCCOC(=O)CCC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of pentyl 3-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoate?
The InChIKey is KRQVZYSSPACMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F5O4S/c1-2-3-4-17-36-25(33)12-5-19-13-15-26(16-14-19,23-18-21(28)8-11-24(23)29)37(34,35)22-9-6-20(7-10-22)27(30,31)32/h6-11,18-19H,2-5,12-17H2,1H3.
What are the key properties of pentyl 3-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoate?
pentyl 3-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoate has a molecular weight of 546.60 g/mol, XLogP of 7.36, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoate is sourced from PubChem (CID 59001659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).