methanesulfonic acid;4-methoxybut-2-yn-1-ol

C6H12O5S — CID 71346842

IUPACmethanesulfonic acid;4-methoxybut-2-yn-1-ol
SMILESCOCC#CCO.CS(=O)(=O)O
InChIInChI=1S/C5H8O2.CH4O3S/c1-7-5-3-2-4-6;1-5(2,3)4/h6H,4-5H2,1H3;1H3,(H,2,3,4)
InChIKeyBZSKVVWOKFATIK-UHFFFAOYSA-N
MW196.22 g/mol
LogP-0.87
Rot. Bonds1

About methanesulfonic acid;4-methoxybut-2-yn-1-ol

methanesulfonic acid;4-methoxybut-2-yn-1-ol (PubChem CID 71346842) has the molecular formula C6H12O5S and a molecular weight of 196.22 g/mol. Its IUPAC name is methanesulfonic acid;4-methoxybut-2-yn-1-ol.

Molecular Properties

Compound Namemethanesulfonic acid;4-methoxybut-2-yn-1-ol
PubChem CID71346842
Molecular FormulaC6H12O5S
Molecular Weight196.22 g/mol
Exact Mass196.04
IUPAC Namemethanesulfonic acid;4-methoxybut-2-yn-1-ol
SMILESCOCC#CCO.CS(=O)(=O)O
InChIInChI=1S/C5H8O2.CH4O3S/c1-7-5-3-2-4-6;1-5(2,3)4/h6H,4-5H2,1H3;1H3,(H,2,3,4)
InChIKeyBZSKVVWOKFATIK-UHFFFAOYSA-N
XLogP-0.87
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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;4-methoxybut-2-yn-1-ol?
The IUPAC name of methanesulfonic acid;4-methoxybut-2-yn-1-ol (CID 71346842) is methanesulfonic acid;4-methoxybut-2-yn-1-ol.
What is the SMILES notation for methanesulfonic acid;4-methoxybut-2-yn-1-ol?
The canonical SMILES for methanesulfonic acid;4-methoxybut-2-yn-1-ol is COCC#CCO.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;4-methoxybut-2-yn-1-ol?
The InChIKey is BZSKVVWOKFATIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.CH4O3S/c1-7-5-3-2-4-6;1-5(2,3)4/h6H,4-5H2,1H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;4-methoxybut-2-yn-1-ol?
methanesulfonic acid;4-methoxybut-2-yn-1-ol has a molecular weight of 196.22 g/mol, XLogP of -0.87, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;4-methoxybut-2-yn-1-ol is sourced from PubChem (CID 71346842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).