3-fluoropropylsulfonyl 4-methylpentanoate

C9H17FO4S — CID 174660150

IUPAC3-fluoropropylsulfonyl 4-methylpentanoate
SMILESCC(C)CCC(=O)OS(=O)(=O)CCCF
InChIInChI=1S/C9H17FO4S/c1-8(2)4-5-9(11)14-15(12,13)7-3-6-10/h8H,3-7H2,1-2H3
InChIKeyYMFBNHQHNRYHTE-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.66
Rot. Bonds7

About 3-fluoropropylsulfonyl 4-methylpentanoate

3-fluoropropylsulfonyl 4-methylpentanoate (PubChem CID 174660150) has the molecular formula C9H17FO4S and a molecular weight of 240.30 g/mol. Its IUPAC name is 3-fluoropropylsulfonyl 4-methylpentanoate.

Molecular Properties

Compound Name3-fluoropropylsulfonyl 4-methylpentanoate
PubChem CID174660150
Molecular FormulaC9H17FO4S
Molecular Weight240.30 g/mol
Exact Mass240.08
IUPAC Name3-fluoropropylsulfonyl 4-methylpentanoate
SMILESCC(C)CCC(=O)OS(=O)(=O)CCCF
InChIInChI=1S/C9H17FO4S/c1-8(2)4-5-9(11)14-15(12,13)7-3-6-10/h8H,3-7H2,1-2H3
InChIKeyYMFBNHQHNRYHTE-UHFFFAOYSA-N
XLogP1.66
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-fluoropropylsulfonyl 4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3,3-Trifluoropropylsulfinyl 4-methylpentanoate
CID 87340451
3,3,3-Trifluoropropylsulfonyl 4-methylpentanoate
CID 87341069
2-(3-Fluoropropylsulfonyl)-4-methylpentanoic acid
CID 87341664
3-Fluoropropylsulfanyl 4-methylpentanoate
CID 174648406
3-Fluoropropylsulfonyl pentanoate
CID 174660118
3-Fluoropropylsulfonyl 3-methylbutanoate
CID 174660127
Methyl 3-[(chlorosulfonyl)methyl]-3-fluorocyclobutane-1-carboxylate
CID 119031495
4-n-Propyl-1,2-oxathiolane-5-one 2,2-dioxide
CID 21329605
Methyl 4-methoxysulfonyl-2-methylpentanoate
CID 89806141
5-(2-Methylpentoxy)-5-oxopentane-1-sulfinate
CID 91041618
5-(4-Methylpentoxy)-5-oxopentane-1-sulfinate
CID 91042585
2-(Ethylsulfonylsulfanylmethyl)-4-methylpentanoic acid
CID 150193876

Frequently Asked Questions

What is the IUPAC name of 3-fluoropropylsulfonyl 4-methylpentanoate?
The IUPAC name of 3-fluoropropylsulfonyl 4-methylpentanoate (CID 174660150) is 3-fluoropropylsulfonyl 4-methylpentanoate.
What is the SMILES notation for 3-fluoropropylsulfonyl 4-methylpentanoate?
The canonical SMILES for 3-fluoropropylsulfonyl 4-methylpentanoate is CC(C)CCC(=O)OS(=O)(=O)CCCF.
What is the InChIKey of 3-fluoropropylsulfonyl 4-methylpentanoate?
The InChIKey is YMFBNHQHNRYHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FO4S/c1-8(2)4-5-9(11)14-15(12,13)7-3-6-10/h8H,3-7H2,1-2H3.
What are the key properties of 3-fluoropropylsulfonyl 4-methylpentanoate?
3-fluoropropylsulfonyl 4-methylpentanoate has a molecular weight of 240.30 g/mol, XLogP of 1.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoropropylsulfonyl 4-methylpentanoate is sourced from PubChem (CID 174660150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).