2-hydroxypropyl 4-methylbenzenesulfonate

C10H14O4S — CID 10998810

IUPAC2-hydroxypropyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(C)O)cc1
InChIInChI=1S/C10H14O4S/c1-8-3-5-10(6-4-8)15(12,13)14-7-9(2)11/h3-6,9,11H,7H2,1-2H3
InChIKeyZRLDVMGSMOLUOJ-UHFFFAOYSA-N
MW230.28 g/mol
LogP1.08
Rot. Bonds4

About 2-hydroxypropyl 4-methylbenzenesulfonate

2-hydroxypropyl 4-methylbenzenesulfonate (PubChem CID 10998810) has the molecular formula C10H14O4S and a molecular weight of 230.28 g/mol. Its IUPAC name is 2-hydroxypropyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-hydroxypropyl 4-methylbenzenesulfonate
PubChem CID10998810
Molecular FormulaC10H14O4S
Molecular Weight230.28 g/mol
Exact Mass230.06
IUPAC Name2-hydroxypropyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(C)O)cc1
InChIInChI=1S/C10H14O4S/c1-8-3-5-10(6-4-8)15(12,13)14-7-9(2)11/h3-6,9,11H,7H2,1-2H3
InChIKeyZRLDVMGSMOLUOJ-UHFFFAOYSA-N
XLogP1.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-hydroxypropyl 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropyl 4-methylbenzenesulfonate?
The IUPAC name of 2-hydroxypropyl 4-methylbenzenesulfonate (CID 10998810) is 2-hydroxypropyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-hydroxypropyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-hydroxypropyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(C)O)cc1.
What is the InChIKey of 2-hydroxypropyl 4-methylbenzenesulfonate?
The InChIKey is ZRLDVMGSMOLUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4S/c1-8-3-5-10(6-4-8)15(12,13)14-7-9(2)11/h3-6,9,11H,7H2,1-2H3.
What are the key properties of 2-hydroxypropyl 4-methylbenzenesulfonate?
2-hydroxypropyl 4-methylbenzenesulfonate has a molecular weight of 230.28 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10998810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).