(3,5-dimethoxyphenyl) 3-(trifluoromethoxy)benzenesulfonate

C15H13F3O6S — CID 31776008

IUPAC(3,5-dimethoxyphenyl) 3-(trifluoromethoxy)benzenesulfonate
SMILESCOc1cc(OC)cc(OS(=O)(=O)c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C15H13F3O6S/c1-21-11-6-12(22-2)8-13(7-11)24-25(19,20)14-5-3-4-10(9-14)23-15(16,17)18/h3-9H,1-2H3
InChIKeySWSAUORXTRUXNB-UHFFFAOYSA-N
MW378.32 g/mol
LogP3.37
Rot. Bonds6

About (3,5-dimethoxyphenyl) 3-(trifluoromethoxy)benzenesulfonate

(3,5-dimethoxyphenyl) 3-(trifluoromethoxy)benzenesulfonate (PubChem CID 31776008) has the molecular formula C15H13F3O6S and a molecular weight of 378.32 g/mol. Its IUPAC name is (3,5-dimethoxyphenyl) 3-(trifluoromethoxy)benzenesulfonate.

Molecular Properties

Compound Name(3,5-dimethoxyphenyl) 3-(trifluoromethoxy)benzenesulfonate
PubChem CID31776008
Molecular FormulaC15H13F3O6S
Molecular Weight378.32 g/mol
Exact Mass378.04
IUPAC Name(3,5-dimethoxyphenyl) 3-(trifluoromethoxy)benzenesulfonate
SMILESCOc1cc(OC)cc(OS(=O)(=O)c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C15H13F3O6S/c1-21-11-6-12(22-2)8-13(7-11)24-25(19,20)14-5-3-4-10(9-14)23-15(16,17)18/h3-9H,1-2H3
InChIKeySWSAUORXTRUXNB-UHFFFAOYSA-N
XLogP3.37
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.32
LogP ≤ 53.37
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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Related Compounds

(2-fluorophenyl) 3-(trifluoromethoxy)benzenesulfonate
CID 52561288
(3-nitrophenyl) 3-(trifluoromethoxy)benzenesulfonate
CID 52561299
[4-(3-oxobutyl)phenyl] 3-(trifluoromethoxy)benzenesulfonate
CID 52561338
3,5-dimethoxy-N'-[3-(trifluoromethoxy)phenyl]sulfonylbenzohydrazide
CID 24662326
[3-(trifluoromethoxy)phenyl] methanesulfonate
CID 18424473
[3-(tetrazol-1-yl)phenyl] 3-(trifluoromethoxy)benzenesulfonate
CID 31774395
[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl] 3-(trifluoromethoxy)benzenesulfonate
CID 175124931
methyl 3-(3-methoxyphenoxy)sulfonylbenzoate
CID 31701900
(3-methoxyphenyl) 4-chloro-3-(trifluoromethyl)benzenesulfonate
CID 26948780
[4-(trifluoromethoxy)phenyl] benzenesulfonate
CID 174480543
N-ethyl-3-(trifluoromethoxy)benzenesulfonamide
CID 43243258
3-methoxybenzenesulfonamide
CID 14763060

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxyphenyl) 3-(trifluoromethoxy)benzenesulfonate?
The IUPAC name of (3,5-dimethoxyphenyl) 3-(trifluoromethoxy)benzenesulfonate (CID 31776008) is (3,5-dimethoxyphenyl) 3-(trifluoromethoxy)benzenesulfonate.
What is the SMILES notation for (3,5-dimethoxyphenyl) 3-(trifluoromethoxy)benzenesulfonate?
The canonical SMILES for (3,5-dimethoxyphenyl) 3-(trifluoromethoxy)benzenesulfonate is COc1cc(OC)cc(OS(=O)(=O)c2cccc(OC(F)(F)F)c2)c1.
What is the InChIKey of (3,5-dimethoxyphenyl) 3-(trifluoromethoxy)benzenesulfonate?
The InChIKey is SWSAUORXTRUXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3O6S/c1-21-11-6-12(22-2)8-13(7-11)24-25(19,20)14-5-3-4-10(9-14)23-15(16,17)18/h3-9H,1-2H3.
What are the key properties of (3,5-dimethoxyphenyl) 3-(trifluoromethoxy)benzenesulfonate?
(3,5-dimethoxyphenyl) 3-(trifluoromethoxy)benzenesulfonate has a molecular weight of 378.32 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethoxyphenyl) 3-(trifluoromethoxy)benzenesulfonate is sourced from PubChem (CID 31776008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).