(4-methoxyphenyl) 2,5-diethoxybenzenesulfonate

C17H20O6S — CID 2282376

IUPAC(4-methoxyphenyl) 2,5-diethoxybenzenesulfonate
SMILESCCOc1ccc(OCC)c(S(=O)(=O)Oc2ccc(OC)cc2)c1
InChIInChI=1S/C17H20O6S/c1-4-21-15-10-11-16(22-5-2)17(12-15)24(18,19)23-14-8-6-13(20-3)7-9-14/h6-12H,4-5H2,1-3H3
InChIKeyPWENGDWRBYSJFY-UHFFFAOYSA-N
MW352.41 g/mol
LogP3.26
Rot. Bonds8

About (4-methoxyphenyl) 2,5-diethoxybenzenesulfonate

(4-methoxyphenyl) 2,5-diethoxybenzenesulfonate (PubChem CID 2282376) has the molecular formula C17H20O6S and a molecular weight of 352.41 g/mol. Its IUPAC name is (4-methoxyphenyl) 2,5-diethoxybenzenesulfonate.

Molecular Properties

Compound Name(4-methoxyphenyl) 2,5-diethoxybenzenesulfonate
PubChem CID2282376
Molecular FormulaC17H20O6S
Molecular Weight352.41 g/mol
Exact Mass352.10
IUPAC Name(4-methoxyphenyl) 2,5-diethoxybenzenesulfonate
SMILESCCOc1ccc(OCC)c(S(=O)(=O)Oc2ccc(OC)cc2)c1
InChIInChI=1S/C17H20O6S/c1-4-21-15-10-11-16(22-5-2)17(12-15)24(18,19)23-14-8-6-13(20-3)7-9-14/h6-12H,4-5H2,1-3H3
InChIKeyPWENGDWRBYSJFY-UHFFFAOYSA-N
XLogP3.26
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.26
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

(4-chlorophenyl) 2,5-dimethoxybenzenesulfonate
CID 26946259
ethyl 2,5-dimethoxybenzenesulfonate
CID 164678093
(4-cyanophenyl) 2,5-dimethoxybenzenesulfonate
CID 2804187
(4-chloro-3,5-dimethylphenyl) 2-ethoxy-5-methylbenzenesulfonate
CID 139016042
(4-ethylphenyl) 5-bromo-2-methoxybenzenesulfonate
CID 39845885
(4-ethylphenyl) 5-chloro-2-methoxybenzenesulfonate
CID 39845883
1-(4-ethoxyphenyl)sulfonyl-4-methoxybenzene
CID 59120135
1,4-diethoxy-2-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene
CID 22136870
1-(2,5-diethoxyphenyl)sulfonyl-3,5-dimethylpiperidine
CID 91670208
(3-bromophenyl) 2,5-dimethoxybenzenesulfonate
CID 7574279
(4-methoxyphenyl) 2-chloro-4-fluorobenzenesulfonate
CID 47154507
(4-methoxyphenyl) 4-bromo-2-chlorobenzenesulfonate
CID 30325304

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 2,5-diethoxybenzenesulfonate?
The IUPAC name of (4-methoxyphenyl) 2,5-diethoxybenzenesulfonate (CID 2282376) is (4-methoxyphenyl) 2,5-diethoxybenzenesulfonate.
What is the SMILES notation for (4-methoxyphenyl) 2,5-diethoxybenzenesulfonate?
The canonical SMILES for (4-methoxyphenyl) 2,5-diethoxybenzenesulfonate is CCOc1ccc(OCC)c(S(=O)(=O)Oc2ccc(OC)cc2)c1.
What is the InChIKey of (4-methoxyphenyl) 2,5-diethoxybenzenesulfonate?
The InChIKey is PWENGDWRBYSJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O6S/c1-4-21-15-10-11-16(22-5-2)17(12-15)24(18,19)23-14-8-6-13(20-3)7-9-14/h6-12H,4-5H2,1-3H3.
What are the key properties of (4-methoxyphenyl) 2,5-diethoxybenzenesulfonate?
(4-methoxyphenyl) 2,5-diethoxybenzenesulfonate has a molecular weight of 352.41 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 2,5-diethoxybenzenesulfonate is sourced from PubChem (CID 2282376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).