2-methylpropyl 3,5-dimethylbenzenesulfonate

C12H18O3S — CID 139720098

IUPAC2-methylpropyl 3,5-dimethylbenzenesulfonate
SMILESCc1cc(C)cc(S(=O)(=O)OCC(C)C)c1
InChIInChI=1S/C12H18O3S/c1-9(2)8-15-16(13,14)12-6-10(3)5-11(4)7-12/h5-7,9H,8H2,1-4H3
InChIKeyZQIAXWGJBYYAKZ-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.66
Rot. Bonds4

About 2-methylpropyl 3,5-dimethylbenzenesulfonate

2-methylpropyl 3,5-dimethylbenzenesulfonate (PubChem CID 139720098) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is 2-methylpropyl 3,5-dimethylbenzenesulfonate.

Molecular Properties

Compound Name2-methylpropyl 3,5-dimethylbenzenesulfonate
PubChem CID139720098
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Name2-methylpropyl 3,5-dimethylbenzenesulfonate
SMILESCc1cc(C)cc(S(=O)(=O)OCC(C)C)c1
InChIInChI=1S/C12H18O3S/c1-9(2)8-15-16(13,14)12-6-10(3)5-11(4)7-12/h5-7,9H,8H2,1-4H3
InChIKeyZQIAXWGJBYYAKZ-UHFFFAOYSA-N
XLogP2.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3,5-dimethylbenzenesulfonate?
The IUPAC name of 2-methylpropyl 3,5-dimethylbenzenesulfonate (CID 139720098) is 2-methylpropyl 3,5-dimethylbenzenesulfonate.
What is the SMILES notation for 2-methylpropyl 3,5-dimethylbenzenesulfonate?
The canonical SMILES for 2-methylpropyl 3,5-dimethylbenzenesulfonate is Cc1cc(C)cc(S(=O)(=O)OCC(C)C)c1.
What is the InChIKey of 2-methylpropyl 3,5-dimethylbenzenesulfonate?
The InChIKey is ZQIAXWGJBYYAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S/c1-9(2)8-15-16(13,14)12-6-10(3)5-11(4)7-12/h5-7,9H,8H2,1-4H3.
What are the key properties of 2-methylpropyl 3,5-dimethylbenzenesulfonate?
2-methylpropyl 3,5-dimethylbenzenesulfonate has a molecular weight of 242.34 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3,5-dimethylbenzenesulfonate is sourced from PubChem (CID 139720098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).