(4-fluoro-4-methylpentyl) methanesulfonate

C7H15FO3S — CID 139941185

IUPAC(4-fluoro-4-methylpentyl) methanesulfonate
SMILESCC(C)(F)CCCOS(C)(=O)=O
InChIInChI=1S/C7H15FO3S/c1-7(2,8)5-4-6-11-12(3,9)10/h4-6H2,1-3H3
InChIKeyFLPJPPOKHXLCLA-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.49
Rot. Bonds5

About (4-fluoro-4-methylpentyl) methanesulfonate

(4-fluoro-4-methylpentyl) methanesulfonate (PubChem CID 139941185) has the molecular formula C7H15FO3S and a molecular weight of 198.26 g/mol. Its IUPAC name is (4-fluoro-4-methylpentyl) methanesulfonate.

Molecular Properties

Compound Name(4-fluoro-4-methylpentyl) methanesulfonate
PubChem CID139941185
Molecular FormulaC7H15FO3S
Molecular Weight198.26 g/mol
Exact Mass198.07
IUPAC Name(4-fluoro-4-methylpentyl) methanesulfonate
SMILESCC(C)(F)CCCOS(C)(=O)=O
InChIInChI=1S/C7H15FO3S/c1-7(2,8)5-4-6-11-12(3,9)10/h4-6H2,1-3H3
InChIKeyFLPJPPOKHXLCLA-UHFFFAOYSA-N
XLogP1.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-methylpentyl] trifluoromethanesulfonate
CID 11009874
4-Fluoropentyl methanesulfonate
CID 122217313
4-Methyl-1-pentyl methanesulfonate
CID 22736017
5-Fluoropentyl methanesulfonate
CID 248389
3-(Trifluoromethyl)pentyl methanesulfonate
CID 59378427
2-Methylpentyl trifluoromethanesulfonate
CID 85365480
(1-Fluorocyclopentyl)methyl methanesulfonate
CID 87194857
4-Methylpentyl trifluoromethanesulfonate
CID 87904984
2-Fluoropentyl methanesulfonate
CID 139711248
2-(Trifluoromethyl)pentyl methanesulfonate
CID 139711330
[3-(Difluoromethyl)cyclobutyl]methyl methanesulfonate
CID 166528725
(1-Fluorocyclobutyl)methyl methanesulfonate
CID 166538136

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-4-methylpentyl) methanesulfonate?
The IUPAC name of (4-fluoro-4-methylpentyl) methanesulfonate (CID 139941185) is (4-fluoro-4-methylpentyl) methanesulfonate.
What is the SMILES notation for (4-fluoro-4-methylpentyl) methanesulfonate?
The canonical SMILES for (4-fluoro-4-methylpentyl) methanesulfonate is CC(C)(F)CCCOS(C)(=O)=O.
What is the InChIKey of (4-fluoro-4-methylpentyl) methanesulfonate?
The InChIKey is FLPJPPOKHXLCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15FO3S/c1-7(2,8)5-4-6-11-12(3,9)10/h4-6H2,1-3H3.
What are the key properties of (4-fluoro-4-methylpentyl) methanesulfonate?
(4-fluoro-4-methylpentyl) methanesulfonate has a molecular weight of 198.26 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-4-methylpentyl) methanesulfonate is sourced from PubChem (CID 139941185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).