[5-(benzenesulfonyl)-5,5-difluoropentyl] 2-[4-(2-methylpropyl)phenyl]propanoate

C24H30F2O4S — CID 163297650

IUPAC[5-(benzenesulfonyl)-5,5-difluoropentyl] 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc(C(C)C(=O)OCCCCC(F)(F)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C24H30F2O4S/c1-18(2)17-20-11-13-21(14-12-20)19(3)23(27)30-16-8-7-15-24(25,26)31(28,29)22-9-5-4-6-10-22/h4-6,9-14,18-19H,7-8,15-17H2,1-3H3
InChIKeyCOERUBJRBQJUAN-UHFFFAOYSA-N
MW452.56 g/mol
LogP5.77
Rot. Bonds11

About [5-(benzenesulfonyl)-5,5-difluoropentyl] 2-[4-(2-methylpropyl)phenyl]propanoate

[5-(benzenesulfonyl)-5,5-difluoropentyl] 2-[4-(2-methylpropyl)phenyl]propanoate (PubChem CID 163297650) has the molecular formula C24H30F2O4S and a molecular weight of 452.56 g/mol. Its IUPAC name is [5-(benzenesulfonyl)-5,5-difluoropentyl] 2-[4-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Name[5-(benzenesulfonyl)-5,5-difluoropentyl] 2-[4-(2-methylpropyl)phenyl]propanoate
PubChem CID163297650
Molecular FormulaC24H30F2O4S
Molecular Weight452.56 g/mol
Exact Mass452.18
IUPAC Name[5-(benzenesulfonyl)-5,5-difluoropentyl] 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc(C(C)C(=O)OCCCCC(F)(F)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C24H30F2O4S/c1-18(2)17-20-11-13-21(14-12-20)19(3)23(27)30-16-8-7-15-24(25,26)31(28,29)22-9-5-4-6-10-22/h4-6,9-14,18-19H,7-8,15-17H2,1-3H3
InChIKeyCOERUBJRBQJUAN-UHFFFAOYSA-N
XLogP5.77
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.77
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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Related Compounds

4-(4-(Methylsulfonyl)phenyl)-3-(P-tolyl)furan-2(5H)-one
CID 6426686
Methyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)propionate
CID 19261331
4-(4-fluorophenylsulfonyl)-4-(4-(perfluoropropan-2-yl)phenyl)-N-(pyridin-3-yl)cyclohexanecarboxamide, Diastereomer 1
CID 118209389
trans-Dihydrorofecoxib
CID 44323766
2-[3-(Benzenesulfonyl)phenyl]propanoic acid
CID 44427691
US9771320, Example 37
CID 118212059
(1,1'-biphenyl)-4-acetic acid, alpha-methyl-, 3-sulfopropyl ester, sodium salt
CID 23681193
4-(4-methylsulfonylphenyl)-3-phenyl-3H-furan-2-one
CID 69758595
3-(3-Fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)oxolan-2-one
CID 9975893
(3R,4S)-4-(4-Methanesulfonyl-phenyl)-3-phenyl-dihydro-furan-2-one
CID 44323830
2-[4-[4-Methylsulfonyl-3-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 177660620
Benzenesulfonyl(4-trifluoromethylphenyl)acetic acid, ethyl ester
CID 6421238

Frequently Asked Questions

What is the IUPAC name of [5-(benzenesulfonyl)-5,5-difluoropentyl] 2-[4-(2-methylpropyl)phenyl]propanoate?
The IUPAC name of [5-(benzenesulfonyl)-5,5-difluoropentyl] 2-[4-(2-methylpropyl)phenyl]propanoate (CID 163297650) is [5-(benzenesulfonyl)-5,5-difluoropentyl] 2-[4-(2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for [5-(benzenesulfonyl)-5,5-difluoropentyl] 2-[4-(2-methylpropyl)phenyl]propanoate?
The canonical SMILES for [5-(benzenesulfonyl)-5,5-difluoropentyl] 2-[4-(2-methylpropyl)phenyl]propanoate is CC(C)Cc1ccc(C(C)C(=O)OCCCCC(F)(F)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [5-(benzenesulfonyl)-5,5-difluoropentyl] 2-[4-(2-methylpropyl)phenyl]propanoate?
The InChIKey is COERUBJRBQJUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2O4S/c1-18(2)17-20-11-13-21(14-12-20)19(3)23(27)30-16-8-7-15-24(25,26)31(28,29)22-9-5-4-6-10-22/h4-6,9-14,18-19H,7-8,15-17H2,1-3H3.
What are the key properties of [5-(benzenesulfonyl)-5,5-difluoropentyl] 2-[4-(2-methylpropyl)phenyl]propanoate?
[5-(benzenesulfonyl)-5,5-difluoropentyl] 2-[4-(2-methylpropyl)phenyl]propanoate has a molecular weight of 452.56 g/mol, XLogP of 5.77, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(benzenesulfonyl)-5,5-difluoropentyl] 2-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 163297650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).