3,3,3-trifluoropropylsulfonyl 4-methylpentanoate

C9H15F3O4S — CID 87341069

IUPAC3,3,3-trifluoropropylsulfonyl 4-methylpentanoate
SMILESCC(C)CCC(=O)OS(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C9H15F3O4S/c1-7(2)3-4-8(13)16-17(14,15)6-5-9(10,11)12/h7H,3-6H2,1-2H3
InChIKeyMWFNFSWKSGPHEX-UHFFFAOYSA-N
MW276.28 g/mol
LogP2.25
Rot. Bonds6

About 3,3,3-trifluoropropylsulfonyl 4-methylpentanoate

3,3,3-trifluoropropylsulfonyl 4-methylpentanoate (PubChem CID 87341069) has the molecular formula C9H15F3O4S and a molecular weight of 276.28 g/mol. Its IUPAC name is 3,3,3-trifluoropropylsulfonyl 4-methylpentanoate.

Molecular Properties

Compound Name3,3,3-trifluoropropylsulfonyl 4-methylpentanoate
PubChem CID87341069
Molecular FormulaC9H15F3O4S
Molecular Weight276.28 g/mol
Exact Mass276.06
IUPAC Name3,3,3-trifluoropropylsulfonyl 4-methylpentanoate
SMILESCC(C)CCC(=O)OS(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C9H15F3O4S/c1-7(2)3-4-8(13)16-17(14,15)6-5-9(10,11)12/h7H,3-6H2,1-2H3
InChIKeyMWFNFSWKSGPHEX-UHFFFAOYSA-N
XLogP2.25
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-Methyl-2-trifluoromethanesulfonylmethyl-pentanoic acid methyl ester
CID 23573232
4-Methyl-2-(trifluoromethylsulfonyl)pentanoic acid
CID 57055231
Methyl 2,4-dimethyl-2-(trifluoromethylsulfonyl)pentanoate
CID 86760080
3,3,3-Trifluoropropylsulfinyl 4-methylpentanoate
CID 87340451
3,3,3-Trifluoropropylsulfonyl hexanoate
CID 91549686
2,2-Difluoro-3-(4-methylpentanoyloxy)propane-1-sulfonic acid
CID 139523501
3-Fluoropropylsulfonyl pentanoate
CID 174660118
3-Fluoropropylsulfonyl 3-methylbutanoate
CID 174660127
3-Fluoropropylsulfonyl 4-methylpentanoate
CID 174660150
4-Methyl-2-(trifluoromethylsulfonylmethyl)pentanoic acid
CID 22144022
Methyl 3-fluoro-3-[(fluorosulfonyl)methyl]cyclobutane-1-carboxylate
CID 165453294
Methyl 4-methoxysulfonyl-2-methylpentanoate
CID 89806141

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoropropylsulfonyl 4-methylpentanoate?
The IUPAC name of 3,3,3-trifluoropropylsulfonyl 4-methylpentanoate (CID 87341069) is 3,3,3-trifluoropropylsulfonyl 4-methylpentanoate.
What is the SMILES notation for 3,3,3-trifluoropropylsulfonyl 4-methylpentanoate?
The canonical SMILES for 3,3,3-trifluoropropylsulfonyl 4-methylpentanoate is CC(C)CCC(=O)OS(=O)(=O)CCC(F)(F)F.
What is the InChIKey of 3,3,3-trifluoropropylsulfonyl 4-methylpentanoate?
The InChIKey is MWFNFSWKSGPHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O4S/c1-7(2)3-4-8(13)16-17(14,15)6-5-9(10,11)12/h7H,3-6H2,1-2H3.
What are the key properties of 3,3,3-trifluoropropylsulfonyl 4-methylpentanoate?
3,3,3-trifluoropropylsulfonyl 4-methylpentanoate has a molecular weight of 276.28 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoropropylsulfonyl 4-methylpentanoate is sourced from PubChem (CID 87341069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).