4-methylhexyl methanesulfonate

C8H18O3S — CID 18922027

IUPAC4-methylhexyl methanesulfonate
SMILESCCC(C)CCCOS(C)(=O)=O
InChIInChI=1S/C8H18O3S/c1-4-8(2)6-5-7-11-12(3,9)10/h8H,4-7H2,1-3H3
InChIKeySEQNBUBBXUVUGQ-UHFFFAOYSA-N
MW194.30 g/mol
LogP1.79
Rot. Bonds6

About 4-methylhexyl methanesulfonate

4-methylhexyl methanesulfonate (PubChem CID 18922027) has the molecular formula C8H18O3S and a molecular weight of 194.30 g/mol. Its IUPAC name is 4-methylhexyl methanesulfonate.

Molecular Properties

Compound Name4-methylhexyl methanesulfonate
PubChem CID18922027
Molecular FormulaC8H18O3S
Molecular Weight194.30 g/mol
Exact Mass194.10
IUPAC Name4-methylhexyl methanesulfonate
SMILESCCC(C)CCCOS(C)(=O)=O
InChIInChI=1S/C8H18O3S/c1-4-8(2)6-5-7-11-12(3,9)10/h8H,4-7H2,1-3H3
InChIKeySEQNBUBBXUVUGQ-UHFFFAOYSA-N
XLogP1.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 51.79
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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Frequently Asked Questions

What is the IUPAC name of 4-methylhexyl methanesulfonate?
The IUPAC name of 4-methylhexyl methanesulfonate (CID 18922027) is 4-methylhexyl methanesulfonate.
What is the SMILES notation for 4-methylhexyl methanesulfonate?
The canonical SMILES for 4-methylhexyl methanesulfonate is CCC(C)CCCOS(C)(=O)=O.
What is the InChIKey of 4-methylhexyl methanesulfonate?
The InChIKey is SEQNBUBBXUVUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O3S/c1-4-8(2)6-5-7-11-12(3,9)10/h8H,4-7H2,1-3H3.
What are the key properties of 4-methylhexyl methanesulfonate?
4-methylhexyl methanesulfonate has a molecular weight of 194.30 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylhexyl methanesulfonate is sourced from PubChem (CID 18922027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).