(3-fluoro-5-methylhexyl) methanesulfonate

C8H17FO3S — CID 54045348

IUPAC(3-fluoro-5-methylhexyl) methanesulfonate
SMILESCC(C)CC(F)CCOS(C)(=O)=O
InChIInChI=1S/C8H17FO3S/c1-7(2)6-8(9)4-5-12-13(3,10)11/h7-8H,4-6H2,1-3H3
InChIKeyLPEABDHFHFPHDK-UHFFFAOYSA-N
MW212.29 g/mol
LogP1.74
Rot. Bonds6

About (3-fluoro-5-methylhexyl) methanesulfonate

(3-fluoro-5-methylhexyl) methanesulfonate (PubChem CID 54045348) has the molecular formula C8H17FO3S and a molecular weight of 212.29 g/mol. Its IUPAC name is (3-fluoro-5-methylhexyl) methanesulfonate.

Molecular Properties

Compound Name(3-fluoro-5-methylhexyl) methanesulfonate
PubChem CID54045348
Molecular FormulaC8H17FO3S
Molecular Weight212.29 g/mol
Exact Mass212.09
IUPAC Name(3-fluoro-5-methylhexyl) methanesulfonate
SMILESCC(C)CC(F)CCOS(C)(=O)=O
InChIInChI=1S/C8H17FO3S/c1-7(2)6-8(9)4-5-12-13(3,10)11/h7-8H,4-6H2,1-3H3
InChIKeyLPEABDHFHFPHDK-UHFFFAOYSA-N
XLogP1.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.74
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-Ethylhexyl methanesulfonate
CID 13306845
[(2S)-2-methylhexyl] trifluoromethanesulfonate
CID 15784535
3-(Trifluoromethyl)-hexyl methanesulfonate
CID 59378439
2-Ethylhexyl trifluoromethanesulfonate
CID 106509989
5-Methylhexyl trifluoromethanesulfonate
CID 139845330
6-Methylheptan-2-yl methanesulfonate
CID 14227177
[(2R)-2-methylhexyl] trifluoromethanesulfonate
CID 11139472
2-Methylhexyl trifluoromethanesulfonate
CID 85412756
(3-Methylcyclopentyl)methyl methanesulfonate
CID 18922026
4-Methylhexyl methanesulfonate
CID 18922027
5-Methylhexyl methanesulfonate
CID 22272924
4-Cyclopropylbutyl methanesulfonate
CID 23000170

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-5-methylhexyl) methanesulfonate?
The IUPAC name of (3-fluoro-5-methylhexyl) methanesulfonate (CID 54045348) is (3-fluoro-5-methylhexyl) methanesulfonate.
What is the SMILES notation for (3-fluoro-5-methylhexyl) methanesulfonate?
The canonical SMILES for (3-fluoro-5-methylhexyl) methanesulfonate is CC(C)CC(F)CCOS(C)(=O)=O.
What is the InChIKey of (3-fluoro-5-methylhexyl) methanesulfonate?
The InChIKey is LPEABDHFHFPHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17FO3S/c1-7(2)6-8(9)4-5-12-13(3,10)11/h7-8H,4-6H2,1-3H3.
What are the key properties of (3-fluoro-5-methylhexyl) methanesulfonate?
(3-fluoro-5-methylhexyl) methanesulfonate has a molecular weight of 212.29 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-5-methylhexyl) methanesulfonate is sourced from PubChem (CID 54045348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).