(3,4,5-trimethoxyphenyl) 4-methylbenzenesulfonate

C16H18O6S — CID 10125891

IUPAC(3,4,5-trimethoxyphenyl) 4-methylbenzenesulfonate
SMILESCOc1cc(OS(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C16H18O6S/c1-11-5-7-13(8-6-11)23(17,18)22-12-9-14(19-2)16(21-4)15(10-12)20-3/h5-10H,1-4H3
InChIKeyMMYVLXJSNXFMAD-UHFFFAOYSA-N
MW338.38 g/mol
LogP2.79
Rot. Bonds6

About (3,4,5-trimethoxyphenyl) 4-methylbenzenesulfonate

(3,4,5-trimethoxyphenyl) 4-methylbenzenesulfonate (PubChem CID 10125891) has the molecular formula C16H18O6S and a molecular weight of 338.38 g/mol. Its IUPAC name is (3,4,5-trimethoxyphenyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3,4,5-trimethoxyphenyl) 4-methylbenzenesulfonate
PubChem CID10125891
Molecular FormulaC16H18O6S
Molecular Weight338.38 g/mol
Exact Mass338.08
IUPAC Name(3,4,5-trimethoxyphenyl) 4-methylbenzenesulfonate
SMILESCOc1cc(OS(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C16H18O6S/c1-11-5-7-13(8-6-11)23(17,18)22-12-9-14(19-2)16(21-4)15(10-12)20-3/h5-10H,1-4H3
InChIKeyMMYVLXJSNXFMAD-UHFFFAOYSA-N
XLogP2.79
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (3,4,5-trimethoxyphenyl) 4-methylbenzenesulfonate?
The IUPAC name of (3,4,5-trimethoxyphenyl) 4-methylbenzenesulfonate (CID 10125891) is (3,4,5-trimethoxyphenyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (3,4,5-trimethoxyphenyl) 4-methylbenzenesulfonate?
The canonical SMILES for (3,4,5-trimethoxyphenyl) 4-methylbenzenesulfonate is COc1cc(OS(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC.
What is the InChIKey of (3,4,5-trimethoxyphenyl) 4-methylbenzenesulfonate?
The InChIKey is MMYVLXJSNXFMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O6S/c1-11-5-7-13(8-6-11)23(17,18)22-12-9-14(19-2)16(21-4)15(10-12)20-3/h5-10H,1-4H3.
What are the key properties of (3,4,5-trimethoxyphenyl) 4-methylbenzenesulfonate?
(3,4,5-trimethoxyphenyl) 4-methylbenzenesulfonate has a molecular weight of 338.38 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trimethoxyphenyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 10125891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).