3-fluoropropylsulfonyl 3-methylbutanoate

C8H15FO4S — CID 174660127

IUPAC3-fluoropropylsulfonyl 3-methylbutanoate
SMILESCC(C)CC(=O)OS(=O)(=O)CCCF
InChIInChI=1S/C8H15FO4S/c1-7(2)6-8(10)13-14(11,12)5-3-4-9/h7H,3-6H2,1-2H3
InChIKeyFLNCYGOEMYSMBN-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.27
Rot. Bonds6

About 3-fluoropropylsulfonyl 3-methylbutanoate

3-fluoropropylsulfonyl 3-methylbutanoate (PubChem CID 174660127) has the molecular formula C8H15FO4S and a molecular weight of 226.27 g/mol. Its IUPAC name is 3-fluoropropylsulfonyl 3-methylbutanoate.

Molecular Properties

Compound Name3-fluoropropylsulfonyl 3-methylbutanoate
PubChem CID174660127
Molecular FormulaC8H15FO4S
Molecular Weight226.27 g/mol
Exact Mass226.07
IUPAC Name3-fluoropropylsulfonyl 3-methylbutanoate
SMILESCC(C)CC(=O)OS(=O)(=O)CCCF
InChIInChI=1S/C8H15FO4S/c1-7(2)6-8(10)13-14(11,12)5-3-4-9/h7H,3-6H2,1-2H3
InChIKeyFLNCYGOEMYSMBN-UHFFFAOYSA-N
XLogP1.27
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.27
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

Methyl 4-chlorosulfonyl-3-methylbutanoate
CID 177799422
3,3,3-Trifluoropropylsulfonyl 4-methylpentanoate
CID 87341069
3,3,3-Trifluoropropylsulfonyl butanoate
CID 90981256
3-Fluoropropylsulfanyl 3-methylbutanoate
CID 174648397
3-Fluoropropylsulfonyl pentanoate
CID 174660118
3-Fluoropropylsulfonyl 4-methylpentanoate
CID 174660150
3-Fluoropropylsulfonyl butanoate
CID 174722055
Methyl 3-(chlorosulfonyl)-2-methylbutanoate
CID 131570601
Methyl 3-fluorosulfonyl-2-methylbutanoate
CID 165904338
Methyl 2-(chlorosulfonyl)-3-methylbutanoate
CID 20081448
4-Ethyl-2,2-dioxooxathiolan-5-one
CID 21329610
3,4-Dimethyl-1,2-oxathiolane-5-one-2,2-dioxide
CID 21329611

Frequently Asked Questions

What is the IUPAC name of 3-fluoropropylsulfonyl 3-methylbutanoate?
The IUPAC name of 3-fluoropropylsulfonyl 3-methylbutanoate (CID 174660127) is 3-fluoropropylsulfonyl 3-methylbutanoate.
What is the SMILES notation for 3-fluoropropylsulfonyl 3-methylbutanoate?
The canonical SMILES for 3-fluoropropylsulfonyl 3-methylbutanoate is CC(C)CC(=O)OS(=O)(=O)CCCF.
What is the InChIKey of 3-fluoropropylsulfonyl 3-methylbutanoate?
The InChIKey is FLNCYGOEMYSMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15FO4S/c1-7(2)6-8(10)13-14(11,12)5-3-4-9/h7H,3-6H2,1-2H3.
What are the key properties of 3-fluoropropylsulfonyl 3-methylbutanoate?
3-fluoropropylsulfonyl 3-methylbutanoate has a molecular weight of 226.27 g/mol, XLogP of 1.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoropropylsulfonyl 3-methylbutanoate is sourced from PubChem (CID 174660127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).