ethyl 2-acetyl-4-fluoro-8-(4-methylphenyl)sulfonyloxyoctanoate

C19H27FO6S — CID 154715000

IUPACethyl 2-acetyl-4-fluoro-8-(4-methylphenyl)sulfonyloxyoctanoate
SMILESCCOC(=O)C(CC(F)CCCCOS(=O)(=O)c1ccc(C)cc1)C(C)=O
InChIInChI=1S/C19H27FO6S/c1-4-25-19(22)18(15(3)21)13-16(20)7-5-6-12-26-27(23,24)17-10-8-14(2)9-11-17/h8-11,16,18H,4-7,12-13H2,1-3H3
InChIKeyYASQOYRPBGYNDU-UHFFFAOYSA-N
MW402.48 g/mol
LogP3.37
Rot. Bonds12

About ethyl 2-acetyl-4-fluoro-8-(4-methylphenyl)sulfonyloxyoctanoate

ethyl 2-acetyl-4-fluoro-8-(4-methylphenyl)sulfonyloxyoctanoate (PubChem CID 154715000) has the molecular formula C19H27FO6S and a molecular weight of 402.48 g/mol. Its IUPAC name is ethyl 2-acetyl-4-fluoro-8-(4-methylphenyl)sulfonyloxyoctanoate.

Molecular Properties

Compound Nameethyl 2-acetyl-4-fluoro-8-(4-methylphenyl)sulfonyloxyoctanoate
PubChem CID154715000
Molecular FormulaC19H27FO6S
Molecular Weight402.48 g/mol
Exact Mass402.15
IUPAC Nameethyl 2-acetyl-4-fluoro-8-(4-methylphenyl)sulfonyloxyoctanoate
SMILESCCOC(=O)C(CC(F)CCCCOS(=O)(=O)c1ccc(C)cc1)C(C)=O
InChIInChI=1S/C19H27FO6S/c1-4-25-19(22)18(15(3)21)13-16(20)7-5-6-12-26-27(23,24)17-10-8-14(2)9-11-17/h8-11,16,18H,4-7,12-13H2,1-3H3
InChIKeyYASQOYRPBGYNDU-UHFFFAOYSA-N
XLogP3.37
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(10S)-10,11-difluoroundecyl] 4-methylbenzenesulfonate
CID 132990181
4-(4-methylphenyl)sulfonyloxybutyl propanoate
CID 88500429
4-aminopentyl 4-methylbenzenesulfonate
CID 139903943
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
[(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate
CID 10741687
6-pentoxyheptyl 4-methylbenzenesulfonate
CID 23366377
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
undecan-1-ol;undecyl 4-methylbenzenesulfonate
CID 161348484
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate
CID 139845239
9-(4-methylphenyl)sulfonyloxynonanoic acid
CID 167464565
methyl 2-ethoxy-4-(4-methylphenyl)sulfonyloxybutanoate
CID 135387471

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-4-fluoro-8-(4-methylphenyl)sulfonyloxyoctanoate?
The IUPAC name of ethyl 2-acetyl-4-fluoro-8-(4-methylphenyl)sulfonyloxyoctanoate (CID 154715000) is ethyl 2-acetyl-4-fluoro-8-(4-methylphenyl)sulfonyloxyoctanoate.
What is the SMILES notation for ethyl 2-acetyl-4-fluoro-8-(4-methylphenyl)sulfonyloxyoctanoate?
The canonical SMILES for ethyl 2-acetyl-4-fluoro-8-(4-methylphenyl)sulfonyloxyoctanoate is CCOC(=O)C(CC(F)CCCCOS(=O)(=O)c1ccc(C)cc1)C(C)=O.
What is the InChIKey of ethyl 2-acetyl-4-fluoro-8-(4-methylphenyl)sulfonyloxyoctanoate?
The InChIKey is YASQOYRPBGYNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FO6S/c1-4-25-19(22)18(15(3)21)13-16(20)7-5-6-12-26-27(23,24)17-10-8-14(2)9-11-17/h8-11,16,18H,4-7,12-13H2,1-3H3.
What are the key properties of ethyl 2-acetyl-4-fluoro-8-(4-methylphenyl)sulfonyloxyoctanoate?
ethyl 2-acetyl-4-fluoro-8-(4-methylphenyl)sulfonyloxyoctanoate has a molecular weight of 402.48 g/mol, XLogP of 3.37, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-4-fluoro-8-(4-methylphenyl)sulfonyloxyoctanoate is sourced from PubChem (CID 154715000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).