(3,5-dimethylphenyl) 4-(2-methoxyethoxy)benzenesulfonate

C17H20O5S — CID 35294104

IUPAC(3,5-dimethylphenyl) 4-(2-methoxyethoxy)benzenesulfonate
SMILESCOCCOc1ccc(S(=O)(=O)Oc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C17H20O5S/c1-13-10-14(2)12-16(11-13)22-23(18,19)17-6-4-15(5-7-17)21-9-8-20-3/h4-7,10-12H,8-9H2,1-3H3
InChIKeyQEYBXLLUIWGYTP-UHFFFAOYSA-N
MW336.41 g/mol
LogP3.10
Rot. Bonds7

About (3,5-dimethylphenyl) 4-(2-methoxyethoxy)benzenesulfonate

(3,5-dimethylphenyl) 4-(2-methoxyethoxy)benzenesulfonate (PubChem CID 35294104) has the molecular formula C17H20O5S and a molecular weight of 336.41 g/mol. Its IUPAC name is (3,5-dimethylphenyl) 4-(2-methoxyethoxy)benzenesulfonate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) 4-(2-methoxyethoxy)benzenesulfonate
PubChem CID35294104
Molecular FormulaC17H20O5S
Molecular Weight336.41 g/mol
Exact Mass336.10
IUPAC Name(3,5-dimethylphenyl) 4-(2-methoxyethoxy)benzenesulfonate
SMILESCOCCOc1ccc(S(=O)(=O)Oc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C17H20O5S/c1-13-10-14(2)12-16(11-13)22-23(18,19)17-6-4-15(5-7-17)21-9-8-20-3/h4-7,10-12H,8-9H2,1-3H3
InChIKeyQEYBXLLUIWGYTP-UHFFFAOYSA-N
XLogP3.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.10
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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Related Compounds

(2,4,6-trimethylphenyl) 4-(2-methoxyethoxy)benzenesulfonate
CID 35297587
(4-tert-butylphenyl) 4-(2-methoxyethoxy)benzenesulfonate
CID 35292720
(3,5-dimethylphenyl) 4-bromobenzenesulfonate
CID 2293592
4-(2-methoxyethoxy)benzenesulfonyl fluoride
CID 98661024
(3,5-dimethylphenyl) 4-(2-methoxyethoxy)benzoate
CID 23012902
[3-[2-(4-imino-1-pyridinyl)ethoxy]-5-methylphenyl] 4-methylbenzenesulfonate
CID 25152184
2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate
CID 10723571
[3-[3-(2-amino-1,3-thiazol-1-ium-1-yl)propoxy]-5-methylphenyl] benzenesulfonate
CID 90932017
N-tert-butyl-4-(2-methoxyethoxy)benzenesulfonamide
CID 35291114
1-[2-(3,5-dimethylphenoxy)ethoxy]-3,5-dimethylbenzene
CID 2944428
1-methoxy-3-(2-methoxyethoxy)-5-methylbenzene
CID 59177626
[3-[2-(4-cyanophenyl)ethoxy]-5-methylphenyl] benzenesulfonate
CID 22033541

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) 4-(2-methoxyethoxy)benzenesulfonate?
The IUPAC name of (3,5-dimethylphenyl) 4-(2-methoxyethoxy)benzenesulfonate (CID 35294104) is (3,5-dimethylphenyl) 4-(2-methoxyethoxy)benzenesulfonate.
What is the SMILES notation for (3,5-dimethylphenyl) 4-(2-methoxyethoxy)benzenesulfonate?
The canonical SMILES for (3,5-dimethylphenyl) 4-(2-methoxyethoxy)benzenesulfonate is COCCOc1ccc(S(=O)(=O)Oc2cc(C)cc(C)c2)cc1.
What is the InChIKey of (3,5-dimethylphenyl) 4-(2-methoxyethoxy)benzenesulfonate?
The InChIKey is QEYBXLLUIWGYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5S/c1-13-10-14(2)12-16(11-13)22-23(18,19)17-6-4-15(5-7-17)21-9-8-20-3/h4-7,10-12H,8-9H2,1-3H3.
What are the key properties of (3,5-dimethylphenyl) 4-(2-methoxyethoxy)benzenesulfonate?
(3,5-dimethylphenyl) 4-(2-methoxyethoxy)benzenesulfonate has a molecular weight of 336.41 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) 4-(2-methoxyethoxy)benzenesulfonate is sourced from PubChem (CID 35294104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).