2-ethylhexan-1-ol;methanesulfonic acid

C9H22O4S — CID 71329451

IUPAC2-ethylhexan-1-ol;methanesulfonic acid
SMILESCCCCC(CC)CO.CS(=O)(=O)O
InChIInChI=1S/C8H18O.CH4O3S/c1-3-5-6-8(4-2)7-9;1-5(2,3)4/h8-9H,3-7H2,1-2H3;1H3,(H,2,3,4)
InChIKeyGPSSMHUDCHCGAP-UHFFFAOYSA-N
MW226.34 g/mol
LogP1.70
Rot. Bonds5

About 2-ethylhexan-1-ol;methanesulfonic acid

2-ethylhexan-1-ol;methanesulfonic acid (PubChem CID 71329451) has the molecular formula C9H22O4S and a molecular weight of 226.34 g/mol. Its IUPAC name is 2-ethylhexan-1-ol;methanesulfonic acid.

Molecular Properties

Compound Name2-ethylhexan-1-ol;methanesulfonic acid
PubChem CID71329451
Molecular FormulaC9H22O4S
Molecular Weight226.34 g/mol
Exact Mass226.12
IUPAC Name2-ethylhexan-1-ol;methanesulfonic acid
SMILESCCCCC(CC)CO.CS(=O)(=O)O
InChIInChI=1S/C8H18O.CH4O3S/c1-3-5-6-8(4-2)7-9;1-5(2,3)4/h8-9H,3-7H2,1-2H3;1H3,(H,2,3,4)
InChIKeyGPSSMHUDCHCGAP-UHFFFAOYSA-N
XLogP1.70
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexan-1-ol;methanesulfonic acid?
The IUPAC name of 2-ethylhexan-1-ol;methanesulfonic acid (CID 71329451) is 2-ethylhexan-1-ol;methanesulfonic acid.
What is the SMILES notation for 2-ethylhexan-1-ol;methanesulfonic acid?
The canonical SMILES for 2-ethylhexan-1-ol;methanesulfonic acid is CCCCC(CC)CO.CS(=O)(=O)O.
What is the InChIKey of 2-ethylhexan-1-ol;methanesulfonic acid?
The InChIKey is GPSSMHUDCHCGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O.CH4O3S/c1-3-5-6-8(4-2)7-9;1-5(2,3)4/h8-9H,3-7H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of 2-ethylhexan-1-ol;methanesulfonic acid?
2-ethylhexan-1-ol;methanesulfonic acid has a molecular weight of 226.34 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexan-1-ol;methanesulfonic acid is sourced from PubChem (CID 71329451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).