(4-methoxyphenyl) 3,4,5-trimethoxybenzenesulfonate

C16H18O7S — CID 10193654

IUPAC(4-methoxyphenyl) 3,4,5-trimethoxybenzenesulfonate
SMILESCOc1ccc(OS(=O)(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C16H18O7S/c1-19-11-5-7-12(8-6-11)23-24(17,18)13-9-14(20-2)16(22-4)15(10-13)21-3/h5-10H,1-4H3
InChIKeyLIBOCTMTVKOTOA-UHFFFAOYSA-N
MW354.38 g/mol
LogP2.49
Rot. Bonds7

About (4-methoxyphenyl) 3,4,5-trimethoxybenzenesulfonate

(4-methoxyphenyl) 3,4,5-trimethoxybenzenesulfonate (PubChem CID 10193654) has the molecular formula C16H18O7S and a molecular weight of 354.38 g/mol. Its IUPAC name is (4-methoxyphenyl) 3,4,5-trimethoxybenzenesulfonate.

Molecular Properties

Compound Name(4-methoxyphenyl) 3,4,5-trimethoxybenzenesulfonate
PubChem CID10193654
Molecular FormulaC16H18O7S
Molecular Weight354.38 g/mol
Exact Mass354.08
IUPAC Name(4-methoxyphenyl) 3,4,5-trimethoxybenzenesulfonate
SMILESCOc1ccc(OS(=O)(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C16H18O7S/c1-19-11-5-7-12(8-6-11)23-24(17,18)13-9-14(20-2)16(22-4)15(10-13)21-3/h5-10H,1-4H3
InChIKeyLIBOCTMTVKOTOA-UHFFFAOYSA-N
XLogP2.49
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-Methylphenyl) 3,4,5-trimethoxybenzenesulfonate
CID 9927805
3,4,5-Trimethoxyphenyl 4-methylbenzene-1-sulfonate
CID 10125891
4-Methoxy-benzenesulfonic acid 3,4,5-trimethoxy-phenyl ester
CID 10126075
4-[(3,4-Dimethoxyphenyl)sulfonyl]-1,2-dimethoxybenzene
CID 650478
1,2,3-Trimethoxy-5-(4-methoxyphenyl)sulfinylbenzene
CID 44128108
(4-Methoxyphenyl)(3,4,5-trimethoxyphenyl)sulfane
CID 44128211
Di-(3,4,5-Trimethoxyphenyl)-disulfid
CID 11315502
1,2,3-trimethoxy-5-[(E)-2-phenylethenyl]sulfonylbenzene
CID 141519741
1,2,3-trimethoxy-5-[(E)-2-(4-methylphenyl)ethenyl]sulfonylbenzene
CID 141519752
1,2,3-trimethoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylbenzene
CID 141519761
1,2,3-Trimethoxy-5-(4-methoxyphenyl)sulfonylbenzene
CID 12069730
2,4,5-Trimethoxybenzene-1-sulfonyl chloride
CID 13179805

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 3,4,5-trimethoxybenzenesulfonate?
The IUPAC name of (4-methoxyphenyl) 3,4,5-trimethoxybenzenesulfonate (CID 10193654) is (4-methoxyphenyl) 3,4,5-trimethoxybenzenesulfonate.
What is the SMILES notation for (4-methoxyphenyl) 3,4,5-trimethoxybenzenesulfonate?
The canonical SMILES for (4-methoxyphenyl) 3,4,5-trimethoxybenzenesulfonate is COc1ccc(OS(=O)(=O)c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of (4-methoxyphenyl) 3,4,5-trimethoxybenzenesulfonate?
The InChIKey is LIBOCTMTVKOTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O7S/c1-19-11-5-7-12(8-6-11)23-24(17,18)13-9-14(20-2)16(22-4)15(10-13)21-3/h5-10H,1-4H3.
What are the key properties of (4-methoxyphenyl) 3,4,5-trimethoxybenzenesulfonate?
(4-methoxyphenyl) 3,4,5-trimethoxybenzenesulfonate has a molecular weight of 354.38 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 3,4,5-trimethoxybenzenesulfonate is sourced from PubChem (CID 10193654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).