2-fluorobutyl methanesulfonate

C5H11FO3S — CID 139711302

IUPAC2-fluorobutyl methanesulfonate
SMILESCCC(F)COS(C)(=O)=O
InChIInChI=1S/C5H11FO3S/c1-3-5(6)4-9-10(2,7)8/h5H,3-4H2,1-2H3
InChIKeyBHPKPXMJLRRVAB-UHFFFAOYSA-N
MW170.20 g/mol
LogP0.71
Rot. Bonds4

About 2-fluorobutyl methanesulfonate

2-fluorobutyl methanesulfonate (PubChem CID 139711302) has the molecular formula C5H11FO3S and a molecular weight of 170.20 g/mol. Its IUPAC name is 2-fluorobutyl methanesulfonate.

Molecular Properties

Compound Name2-fluorobutyl methanesulfonate
PubChem CID139711302
Molecular FormulaC5H11FO3S
Molecular Weight170.20 g/mol
Exact Mass170.04
IUPAC Name2-fluorobutyl methanesulfonate
SMILESCCC(F)COS(C)(=O)=O
InChIInChI=1S/C5H11FO3S/c1-3-5(6)4-9-10(2,7)8/h5H,3-4H2,1-2H3
InChIKeyBHPKPXMJLRRVAB-UHFFFAOYSA-N
XLogP0.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.20
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluorodecyl methanesulfonate
CID 18945857
3,3-difluoropropyl methanesulfonate
CID 150016360
[2-(fluoromethyl)-3-methylsulfonyloxypropyl] methanesulfonate
CID 135122818
(2-ethyl-3-methylbutyl) methanesulfonate
CID 155316894
2-butan-2-yloxypropyl methanesulfonate
CID 118371475
2-ethylpentyl methanesulfonate
CID 87281207
2-propan-2-yloxybutyl methanesulfonate
CID 160973482
(3-fluoro-2-hydroxypropyl) methanesulfonate
CID 130127423
[(2S)-2-(dimethylamino)propyl] methanesulfonate
CID 126616081
[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-methylsulfonyloxyhexyl] methanesulfonate
CID 97038452
[3-hydroxy-2-(hydroxymethyl)propyl] methanesulfonate
CID 71337924
[(4S)-4-methylhexyl] methanesulfonate
CID 57146796

Frequently Asked Questions

What is the IUPAC name of 2-fluorobutyl methanesulfonate?
The IUPAC name of 2-fluorobutyl methanesulfonate (CID 139711302) is 2-fluorobutyl methanesulfonate.
What is the SMILES notation for 2-fluorobutyl methanesulfonate?
The canonical SMILES for 2-fluorobutyl methanesulfonate is CCC(F)COS(C)(=O)=O.
What is the InChIKey of 2-fluorobutyl methanesulfonate?
The InChIKey is BHPKPXMJLRRVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11FO3S/c1-3-5(6)4-9-10(2,7)8/h5H,3-4H2,1-2H3.
What are the key properties of 2-fluorobutyl methanesulfonate?
2-fluorobutyl methanesulfonate has a molecular weight of 170.20 g/mol, XLogP of 0.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluorobutyl methanesulfonate is sourced from PubChem (CID 139711302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).