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

C6H12O4S — CID 71334054

IUPACmethanesulfonic acid;pent-3-yn-1-ol
SMILESCC#CCCO.CS(=O)(=O)O
InChIInChI=1S/C5H8O.CH4O3S/c1-2-3-4-5-6;1-5(2,3)4/h6H,4-5H2,1H3;1H3,(H,2,3,4)
InChIKeyWFUMTOCTKYHZED-UHFFFAOYSA-N
MW180.22 g/mol
LogP-0.10
Rot. Bonds1

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

methanesulfonic acid;pent-3-yn-1-ol (PubChem CID 71334054) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is methanesulfonic acid;pent-3-yn-1-ol.

Molecular Properties

Compound Namemethanesulfonic acid;pent-3-yn-1-ol
PubChem CID71334054
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Namemethanesulfonic acid;pent-3-yn-1-ol
SMILESCC#CCCO.CS(=O)(=O)O
InChIInChI=1S/C5H8O.CH4O3S/c1-2-3-4-5-6;1-5(2,3)4/h6H,4-5H2,1H3;1H3,(H,2,3,4)
InChIKeyWFUMTOCTKYHZED-UHFFFAOYSA-N
XLogP-0.10
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;pent-3-yn-1-ol?
The IUPAC name of methanesulfonic acid;pent-3-yn-1-ol (CID 71334054) is methanesulfonic acid;pent-3-yn-1-ol.
What is the SMILES notation for methanesulfonic acid;pent-3-yn-1-ol?
The canonical SMILES for methanesulfonic acid;pent-3-yn-1-ol is CC#CCCO.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;pent-3-yn-1-ol?
The InChIKey is WFUMTOCTKYHZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O.CH4O3S/c1-2-3-4-5-6;1-5(2,3)4/h6H,4-5H2,1H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;pent-3-yn-1-ol?
methanesulfonic acid;pent-3-yn-1-ol has a molecular weight of 180.22 g/mol, XLogP of -0.10, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;pent-3-yn-1-ol is sourced from PubChem (CID 71334054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).