ethyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloctanoate

C17H24F2O4S — CID 164675596

IUPACethyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloctanoate
SMILESCCOC(=O)C(F)(F)CCCCCCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H24F2O4S/c1-3-23-16(20)17(18,19)12-6-4-5-7-13-24(21,22)15-10-8-14(2)9-11-15/h8-11H,3-7,12-13H2,1-2H3
InChIKeyOSVVPYNGILGEGF-UHFFFAOYSA-N
MW362.44 g/mol
LogP3.92
Rot. Bonds10

About ethyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloctanoate

ethyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloctanoate (PubChem CID 164675596) has the molecular formula C17H24F2O4S and a molecular weight of 362.44 g/mol. Its IUPAC name is ethyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloctanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloctanoate
PubChem CID164675596
Molecular FormulaC17H24F2O4S
Molecular Weight362.44 g/mol
Exact Mass362.14
IUPAC Nameethyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloctanoate
SMILESCCOC(=O)C(F)(F)CCCCCCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H24F2O4S/c1-3-23-16(20)17(18,19)12-6-4-5-7-13-24(21,22)15-10-8-14(2)9-11-15/h8-11H,3-7,12-13H2,1-2H3
InChIKeyOSVVPYNGILGEGF-UHFFFAOYSA-N
XLogP3.92
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 53.92
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

2-[4-(Propane-2-sulfonyl)phenyl]acetic acid
CID 30545073
3-[4-(Methylsulfonyl)phenyl]propanoic acid
CID 2736960
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-nonanoic acid 2-(4-sulfamoyl-phenyl)-ethyl ester
CID 10841917
Sulindac sulfone methyl ester
CID 9952140
Methyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)propionate
CID 19261331
2-(4-(Ethanesulfonyl)phenyl)acetic acid
CID 4329829
Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
Benzenesulfonyl(4-trifluoromethylphenyl)acetic acid, ethyl ester
CID 6421238
(11,11,11-Trifluoro-8-oxoundecyl) 4-methylbenzenesulfonate
CID 90276509
Ethyl 2,2-difluoro-2-(3-(methylsulfonyl)phenyl)acetate
CID 118647248
Ethyl 2-tosylpropanoate
CID 10848678
Methyl 11-(phenylsulfonyl)undecanoate
CID 229572

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloctanoate?
The IUPAC name of ethyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloctanoate (CID 164675596) is ethyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloctanoate.
What is the SMILES notation for ethyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloctanoate?
The canonical SMILES for ethyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloctanoate is CCOC(=O)C(F)(F)CCCCCCS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloctanoate?
The InChIKey is OSVVPYNGILGEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2O4S/c1-3-23-16(20)17(18,19)12-6-4-5-7-13-24(21,22)15-10-8-14(2)9-11-15/h8-11H,3-7,12-13H2,1-2H3.
What are the key properties of ethyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloctanoate?
ethyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloctanoate has a molecular weight of 362.44 g/mol, XLogP of 3.92, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloctanoate is sourced from PubChem (CID 164675596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).