(2,4,6-trimethylphenyl) 4-(2-methoxyethoxy)benzenesulfonate

C18H22O5S — CID 35297587

IUPAC(2,4,6-trimethylphenyl) 4-(2-methoxyethoxy)benzenesulfonate
SMILESCOCCOc1ccc(S(=O)(=O)Oc2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C18H22O5S/c1-13-11-14(2)18(15(3)12-13)23-24(19,20)17-7-5-16(6-8-17)22-10-9-21-4/h5-8,11-12H,9-10H2,1-4H3
InChIKeyWODDAUFWHAUUGU-UHFFFAOYSA-N
MW350.44 g/mol
LogP3.40
Rot. Bonds7

About (2,4,6-trimethylphenyl) 4-(2-methoxyethoxy)benzenesulfonate

(2,4,6-trimethylphenyl) 4-(2-methoxyethoxy)benzenesulfonate (PubChem CID 35297587) has the molecular formula C18H22O5S and a molecular weight of 350.44 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl) 4-(2-methoxyethoxy)benzenesulfonate.

Molecular Properties

Compound Name(2,4,6-trimethylphenyl) 4-(2-methoxyethoxy)benzenesulfonate
PubChem CID35297587
Molecular FormulaC18H22O5S
Molecular Weight350.44 g/mol
Exact Mass350.12
IUPAC Name(2,4,6-trimethylphenyl) 4-(2-methoxyethoxy)benzenesulfonate
SMILESCOCCOc1ccc(S(=O)(=O)Oc2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C18H22O5S/c1-13-11-14(2)18(15(3)12-13)23-24(19,20)17-7-5-16(6-8-17)22-10-9-21-4/h5-8,11-12H,9-10H2,1-4H3
InChIKeyWODDAUFWHAUUGU-UHFFFAOYSA-N
XLogP3.40
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.40
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

(3,5-dimethylphenyl) 4-(2-methoxyethoxy)benzenesulfonate
CID 35294104
(4-tert-butylphenyl) 4-(2-methoxyethoxy)benzenesulfonate
CID 35292720
4-(2-methoxyethoxy)benzenesulfonyl fluoride
CID 98661024
1,3,5-trimethyl-2-[2-(4-methylphenoxy)ethoxy]benzene
CID 143724561
2-[[4-(2-methoxyethoxy)phenyl]sulfonyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 35393691
N-tert-butyl-4-(2-methoxyethoxy)benzenesulfonamide
CID 35291114
4-(2-methoxyethoxy)-N-(4-methyl-1H-pyrazol-5-yl)benzenesulfonamide
CID 115631121
4-(2-methoxyethoxy)-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62664978
2-[3,5-dimethyl-4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoacetic acid
CID 23547442
2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate
CID 10723571
1-bromo-2-[2-(4-methoxyphenoxy)ethoxy]-3,5-dimethylbenzene
CID 2283505
N-(2-amino-2-methylpropyl)-4-(2-methoxyethoxy)benzenesulfonamide
CID 115303427

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylphenyl) 4-(2-methoxyethoxy)benzenesulfonate?
The IUPAC name of (2,4,6-trimethylphenyl) 4-(2-methoxyethoxy)benzenesulfonate (CID 35297587) is (2,4,6-trimethylphenyl) 4-(2-methoxyethoxy)benzenesulfonate.
What is the SMILES notation for (2,4,6-trimethylphenyl) 4-(2-methoxyethoxy)benzenesulfonate?
The canonical SMILES for (2,4,6-trimethylphenyl) 4-(2-methoxyethoxy)benzenesulfonate is COCCOc1ccc(S(=O)(=O)Oc2c(C)cc(C)cc2C)cc1.
What is the InChIKey of (2,4,6-trimethylphenyl) 4-(2-methoxyethoxy)benzenesulfonate?
The InChIKey is WODDAUFWHAUUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5S/c1-13-11-14(2)18(15(3)12-13)23-24(19,20)17-7-5-16(6-8-17)22-10-9-21-4/h5-8,11-12H,9-10H2,1-4H3.
What are the key properties of (2,4,6-trimethylphenyl) 4-(2-methoxyethoxy)benzenesulfonate?
(2,4,6-trimethylphenyl) 4-(2-methoxyethoxy)benzenesulfonate has a molecular weight of 350.44 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylphenyl) 4-(2-methoxyethoxy)benzenesulfonate is sourced from PubChem (CID 35297587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).