3-methylsulfonylpropyl 4-methylbenzenesulfonate

C11H16O5S2 — CID 22732325

IUPAC3-methylsulfonylpropyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCS(C)(=O)=O)cc1
InChIInChI=1S/C11H16O5S2/c1-10-4-6-11(7-5-10)18(14,15)16-8-3-9-17(2,12)13/h4-7H,3,8-9H2,1-2H3
InChIKeyAXUFUWARAAYMCG-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.14
Rot. Bonds6

About 3-methylsulfonylpropyl 4-methylbenzenesulfonate

3-methylsulfonylpropyl 4-methylbenzenesulfonate (PubChem CID 22732325) has the molecular formula C11H16O5S2 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-methylsulfonylpropyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-methylsulfonylpropyl 4-methylbenzenesulfonate
PubChem CID22732325
Molecular FormulaC11H16O5S2
Molecular Weight292.38 g/mol
Exact Mass292.04
IUPAC Name3-methylsulfonylpropyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCS(C)(=O)=O)cc1
InChIInChI=1S/C11H16O5S2/c1-10-4-6-11(7-5-10)18(14,15)16-8-3-9-17(2,12)13/h4-7H,3,8-9H2,1-2H3
InChIKeyAXUFUWARAAYMCG-UHFFFAOYSA-N
XLogP1.14
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonylpropyl 4-methylbenzenesulfonate?
The IUPAC name of 3-methylsulfonylpropyl 4-methylbenzenesulfonate (CID 22732325) is 3-methylsulfonylpropyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-methylsulfonylpropyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-methylsulfonylpropyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCS(C)(=O)=O)cc1.
What is the InChIKey of 3-methylsulfonylpropyl 4-methylbenzenesulfonate?
The InChIKey is AXUFUWARAAYMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5S2/c1-10-4-6-11(7-5-10)18(14,15)16-8-3-9-17(2,12)13/h4-7H,3,8-9H2,1-2H3.
What are the key properties of 3-methylsulfonylpropyl 4-methylbenzenesulfonate?
3-methylsulfonylpropyl 4-methylbenzenesulfonate has a molecular weight of 292.38 g/mol, XLogP of 1.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonylpropyl 4-methylbenzenesulfonate is sourced from PubChem (CID 22732325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).