methanesulfonic acid;propane-1,2,3-triol

C6H20O12S3 — CID 71359937

IUPACmethanesulfonic acid;propane-1,2,3-triol
SMILESCS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.OCC(O)CO
InChIInChI=1S/C3H8O3.3CH4O3S/c4-1-3(6)2-5;3*1-5(2,3)4/h3-6H,1-2H2;3*1H3,(H,2,3,4)
InChIKeyDILRVGDXPUKFTQ-UHFFFAOYSA-N
MW380.42 g/mol
LogP-3.16
Rot. Bonds2

About methanesulfonic acid;propane-1,2,3-triol

methanesulfonic acid;propane-1,2,3-triol (PubChem CID 71359937) has the molecular formula C6H20O12S3 and a molecular weight of 380.42 g/mol. Its IUPAC name is methanesulfonic acid;propane-1,2,3-triol.

Molecular Properties

Compound Namemethanesulfonic acid;propane-1,2,3-triol
PubChem CID71359937
Molecular FormulaC6H20O12S3
Molecular Weight380.42 g/mol
Exact Mass380.01
IUPAC Namemethanesulfonic acid;propane-1,2,3-triol
SMILESCS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.OCC(O)CO
InChIInChI=1S/C3H8O3.3CH4O3S/c4-1-3(6)2-5;3*1-5(2,3)4/h3-6H,1-2H2;3*1H3,(H,2,3,4)
InChIKeyDILRVGDXPUKFTQ-UHFFFAOYSA-N
XLogP-3.16
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.42
LogP ≤ 5-3.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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 methanesulfonic acid;propane-1,2,3-triol?
The IUPAC name of methanesulfonic acid;propane-1,2,3-triol (CID 71359937) is methanesulfonic acid;propane-1,2,3-triol.
What is the SMILES notation for methanesulfonic acid;propane-1,2,3-triol?
The canonical SMILES for methanesulfonic acid;propane-1,2,3-triol is CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.OCC(O)CO.
What is the InChIKey of methanesulfonic acid;propane-1,2,3-triol?
The InChIKey is DILRVGDXPUKFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O3.3CH4O3S/c4-1-3(6)2-5;3*1-5(2,3)4/h3-6H,1-2H2;3*1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;propane-1,2,3-triol?
methanesulfonic acid;propane-1,2,3-triol has a molecular weight of 380.42 g/mol, XLogP of -3.16, 2 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;propane-1,2,3-triol is sourced from PubChem (CID 71359937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).