1-methoxypropan-2-yl 4-methylbenzenesulfonate

C11H16O4S — CID 12700774

IUPAC1-methoxypropan-2-yl 4-methylbenzenesulfonate
SMILESCOCC(C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H16O4S/c1-9-4-6-11(7-5-9)16(12,13)15-10(2)8-14-3/h4-7,10H,8H2,1-3H3
InChIKeyQPPFIRCWDRIUEZ-UHFFFAOYSA-N
MW244.31 g/mol
LogP1.74
Rot. Bonds5

About 1-methoxypropan-2-yl 4-methylbenzenesulfonate

1-methoxypropan-2-yl 4-methylbenzenesulfonate (PubChem CID 12700774) has the molecular formula C11H16O4S and a molecular weight of 244.31 g/mol. Its IUPAC name is 1-methoxypropan-2-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-methoxypropan-2-yl 4-methylbenzenesulfonate
PubChem CID12700774
Molecular FormulaC11H16O4S
Molecular Weight244.31 g/mol
Exact Mass244.08
IUPAC Name1-methoxypropan-2-yl 4-methylbenzenesulfonate
SMILESCOCC(C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H16O4S/c1-9-4-6-11(7-5-9)16(12,13)15-10(2)8-14-3/h4-7,10H,8H2,1-3H3
InChIKeyQPPFIRCWDRIUEZ-UHFFFAOYSA-N
XLogP1.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-methoxypropan-2-yl 4-methylbenzenesulfonate?
The IUPAC name of 1-methoxypropan-2-yl 4-methylbenzenesulfonate (CID 12700774) is 1-methoxypropan-2-yl 4-methylbenzenesulfonate.
What is the SMILES notation for 1-methoxypropan-2-yl 4-methylbenzenesulfonate?
The canonical SMILES for 1-methoxypropan-2-yl 4-methylbenzenesulfonate is COCC(C)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-methoxypropan-2-yl 4-methylbenzenesulfonate?
The InChIKey is QPPFIRCWDRIUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4S/c1-9-4-6-11(7-5-9)16(12,13)15-10(2)8-14-3/h4-7,10H,8H2,1-3H3.
What are the key properties of 1-methoxypropan-2-yl 4-methylbenzenesulfonate?
1-methoxypropan-2-yl 4-methylbenzenesulfonate has a molecular weight of 244.31 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypropan-2-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 12700774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).