methanesulfonic acid;oct-3-yn-1-ol

C9H18O4S — CID 71327437

IUPACmethanesulfonic acid;oct-3-yn-1-ol
SMILESCCCCC#CCCO.CS(=O)(=O)O
InChIInChI=1S/C8H14O.CH4O3S/c1-2-3-4-5-6-7-8-9;1-5(2,3)4/h9H,2-4,7-8H2,1H3;1H3,(H,2,3,4)
InChIKeyOKURKWVVOFALFD-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.07
Rot. Bonds3

About methanesulfonic acid;oct-3-yn-1-ol

methanesulfonic acid;oct-3-yn-1-ol (PubChem CID 71327437) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is methanesulfonic acid;oct-3-yn-1-ol.

Molecular Properties

Compound Namemethanesulfonic acid;oct-3-yn-1-ol
PubChem CID71327437
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Namemethanesulfonic acid;oct-3-yn-1-ol
SMILESCCCCC#CCCO.CS(=O)(=O)O
InChIInChI=1S/C8H14O.CH4O3S/c1-2-3-4-5-6-7-8-9;1-5(2,3)4/h9H,2-4,7-8H2,1H3;1H3,(H,2,3,4)
InChIKeyOKURKWVVOFALFD-UHFFFAOYSA-N
XLogP1.07
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.07
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methanesulfonic acid;pent-3-yn-1-ol
CID 71334054
hex-2-yn-1-ol;methanesulfonic acid
CID 71333230
pentadeca-5,10-diyn-1-ol
CID 560933
henicosa-3,6,9-triyn-1-ol
CID 23255046
dec-3-yn-1-ol;4-methylbenzenesulfonic acid
CID 71442246
tetradeca-4,9-diyne
CID 173328648
undeca-3,5-diyn-1-ol
CID 15306342
pentadeca-5,10-diyne
CID 15530767
undec-5-yn-1-ol
CID 13113234
heptadec-8-yn-1-ol
CID 10491053
tetradec-5-yn-1-ol
CID 15730841
CID 6327904
CID 6327904

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;oct-3-yn-1-ol?
The IUPAC name of methanesulfonic acid;oct-3-yn-1-ol (CID 71327437) is methanesulfonic acid;oct-3-yn-1-ol.
What is the SMILES notation for methanesulfonic acid;oct-3-yn-1-ol?
The canonical SMILES for methanesulfonic acid;oct-3-yn-1-ol is CCCCC#CCCO.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;oct-3-yn-1-ol?
The InChIKey is OKURKWVVOFALFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O.CH4O3S/c1-2-3-4-5-6-7-8-9;1-5(2,3)4/h9H,2-4,7-8H2,1H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;oct-3-yn-1-ol?
methanesulfonic acid;oct-3-yn-1-ol has a molecular weight of 222.31 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;oct-3-yn-1-ol is sourced from PubChem (CID 71327437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).