methanesulfonic acid;2-methylheptan-1-ol

C9H22O4S — CID 175345727

IUPACmethanesulfonic acid;2-methylheptan-1-ol
SMILESCCCCCC(C)CO.CS(=O)(=O)O
InChIInChI=1S/C8H18O.CH4O3S/c1-3-4-5-6-8(2)7-9;1-5(2,3)4/h8-9H,3-7H2,1-2H3;1H3,(H,2,3,4)
InChIKeyBARYFJFDSAVRDH-UHFFFAOYSA-N
MW226.34 g/mol
LogP1.70
Rot. Bonds5

About methanesulfonic acid;2-methylheptan-1-ol

methanesulfonic acid;2-methylheptan-1-ol (PubChem CID 175345727) has the molecular formula C9H22O4S and a molecular weight of 226.34 g/mol. Its IUPAC name is methanesulfonic acid;2-methylheptan-1-ol.

Molecular Properties

Compound Namemethanesulfonic acid;2-methylheptan-1-ol
PubChem CID175345727
Molecular FormulaC9H22O4S
Molecular Weight226.34 g/mol
Exact Mass226.12
IUPAC Namemethanesulfonic acid;2-methylheptan-1-ol
SMILESCCCCCC(C)CO.CS(=O)(=O)O
InChIInChI=1S/C8H18O.CH4O3S/c1-3-4-5-6-8(2)7-9;1-5(2,3)4/h8-9H,3-7H2,1-2H3;1H3,(H,2,3,4)
InChIKeyBARYFJFDSAVRDH-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;2-methylheptan-1-ol?
The IUPAC name of methanesulfonic acid;2-methylheptan-1-ol (CID 175345727) is methanesulfonic acid;2-methylheptan-1-ol.
What is the SMILES notation for methanesulfonic acid;2-methylheptan-1-ol?
The canonical SMILES for methanesulfonic acid;2-methylheptan-1-ol is CCCCCC(C)CO.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;2-methylheptan-1-ol?
The InChIKey is BARYFJFDSAVRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O.CH4O3S/c1-3-4-5-6-8(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 methanesulfonic acid;2-methylheptan-1-ol?
methanesulfonic acid;2-methylheptan-1-ol 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 methanesulfonic acid;2-methylheptan-1-ol is sourced from PubChem (CID 175345727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).