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

C10H16O6S — CID 174914041

IUPAC2-methylbenzenesulfonic acid;propane-1,2,3-triol
SMILESCc1ccccc1S(=O)(=O)O.OCC(O)CO
InChIInChI=1S/C7H8O3S.C3H8O3/c1-6-4-2-3-5-7(6)11(8,9)10;4-1-3(6)2-5/h2-5H,1H3,(H,8,9,10);3-6H,1-2H2
InChIKeyBSRBNDLDVCUKNH-UHFFFAOYSA-N
MW264.30 g/mol
LogP-0.43
Rot. Bonds3

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

2-methylbenzenesulfonic acid;propane-1,2,3-triol (PubChem CID 174914041) has the molecular formula C10H16O6S and a molecular weight of 264.30 g/mol. Its IUPAC name is 2-methylbenzenesulfonic acid;propane-1,2,3-triol.

Molecular Properties

Compound Name2-methylbenzenesulfonic acid;propane-1,2,3-triol
PubChem CID174914041
Molecular FormulaC10H16O6S
Molecular Weight264.30 g/mol
Exact Mass264.07
IUPAC Name2-methylbenzenesulfonic acid;propane-1,2,3-triol
SMILESCc1ccccc1S(=O)(=O)O.OCC(O)CO
InChIInChI=1S/C7H8O3S.C3H8O3/c1-6-4-2-3-5-7(6)11(8,9)10;4-1-3(6)2-5/h2-5H,1H3,(H,8,9,10);3-6H,1-2H2
InChIKeyBSRBNDLDVCUKNH-UHFFFAOYSA-N
XLogP-0.43
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-methylbenzenesulfonic acid;propane-1,2,3-triol?
The IUPAC name of 2-methylbenzenesulfonic acid;propane-1,2,3-triol (CID 174914041) is 2-methylbenzenesulfonic acid;propane-1,2,3-triol.
What is the SMILES notation for 2-methylbenzenesulfonic acid;propane-1,2,3-triol?
The canonical SMILES for 2-methylbenzenesulfonic acid;propane-1,2,3-triol is Cc1ccccc1S(=O)(=O)O.OCC(O)CO.
What is the InChIKey of 2-methylbenzenesulfonic acid;propane-1,2,3-triol?
The InChIKey is BSRBNDLDVCUKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C3H8O3/c1-6-4-2-3-5-7(6)11(8,9)10;4-1-3(6)2-5/h2-5H,1H3,(H,8,9,10);3-6H,1-2H2.
What are the key properties of 2-methylbenzenesulfonic acid;propane-1,2,3-triol?
2-methylbenzenesulfonic acid;propane-1,2,3-triol has a molecular weight of 264.30 g/mol, XLogP of -0.43, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzenesulfonic acid;propane-1,2,3-triol is sourced from PubChem (CID 174914041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).