3-fluoroundecoxy methanesulfonate

C12H25FO4S — CID 19105699

IUPAC3-fluoroundecoxy methanesulfonate
SMILESCCCCCCCCC(F)CCOOS(C)(=O)=O
InChIInChI=1S/C12H25FO4S/c1-3-4-5-6-7-8-9-12(13)10-11-16-17-18(2,14)15/h12H,3-11H2,1-2H3
InChIKeyVSGRSWPCDRBSAR-UHFFFAOYSA-N
MW284.39 g/mol
LogP3.37
Rot. Bonds12

About 3-fluoroundecoxy methanesulfonate

3-fluoroundecoxy methanesulfonate (PubChem CID 19105699) has the molecular formula C12H25FO4S and a molecular weight of 284.39 g/mol. Its IUPAC name is 3-fluoroundecoxy methanesulfonate.

Molecular Properties

Compound Name3-fluoroundecoxy methanesulfonate
PubChem CID19105699
Molecular FormulaC12H25FO4S
Molecular Weight284.39 g/mol
Exact Mass284.15
IUPAC Name3-fluoroundecoxy methanesulfonate
SMILESCCCCCCCCC(F)CCOOS(C)(=O)=O
InChIInChI=1S/C12H25FO4S/c1-3-4-5-6-7-8-9-12(13)10-11-16-17-18(2,14)15/h12H,3-11H2,1-2H3
InChIKeyVSGRSWPCDRBSAR-UHFFFAOYSA-N
XLogP3.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-fluorodecyl methanesulfonate
CID 18945857
4-fluorotridecylsulfonyl 4-fluorotridecane-1-sulfonate
CID 88671655
9-fluoro-1-(9-fluoropentacosoxy)pentacosane
CID 175553006
(4R)-4-fluorodecane
CID 88903478
4-fluorononane
CID 15062450
heptatriacontan-19-yl methanesulfonate
CID 59202246
nonacosan-11-yl methanesulfonate
CID 162497235
octapentacontoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxy methanesulfonate
CID 118194880
3-heptylhexadecyl methanesulfonate
CID 20578420
(5S)-5-fluorotetradecan-1-ol
CID 139697947
1-bromo-10-fluorononacosane
CID 150013801
2,6-difluorooctadecane
CID 174393944

Frequently Asked Questions

What is the IUPAC name of 3-fluoroundecoxy methanesulfonate?
The IUPAC name of 3-fluoroundecoxy methanesulfonate (CID 19105699) is 3-fluoroundecoxy methanesulfonate.
What is the SMILES notation for 3-fluoroundecoxy methanesulfonate?
The canonical SMILES for 3-fluoroundecoxy methanesulfonate is CCCCCCCCC(F)CCOOS(C)(=O)=O.
What is the InChIKey of 3-fluoroundecoxy methanesulfonate?
The InChIKey is VSGRSWPCDRBSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25FO4S/c1-3-4-5-6-7-8-9-12(13)10-11-16-17-18(2,14)15/h12H,3-11H2,1-2H3.
What are the key properties of 3-fluoroundecoxy methanesulfonate?
3-fluoroundecoxy methanesulfonate has a molecular weight of 284.39 g/mol, XLogP of 3.37, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoroundecoxy methanesulfonate is sourced from PubChem (CID 19105699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).