(3-ethoxy-2-iodo-6-methylphenyl) benzenesulfonate

C15H15IO4S — CID 141400983

IUPAC(3-ethoxy-2-iodo-6-methylphenyl) benzenesulfonate
SMILESCCOc1ccc(C)c(OS(=O)(=O)c2ccccc2)c1I
InChIInChI=1S/C15H15IO4S/c1-3-19-13-10-9-11(2)15(14(13)16)20-21(17,18)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3
InChIKeyZLONBOFMCWADGP-UHFFFAOYSA-N
MW418.25 g/mol
LogP3.77
Rot. Bonds5

About (3-ethoxy-2-iodo-6-methylphenyl) benzenesulfonate

(3-ethoxy-2-iodo-6-methylphenyl) benzenesulfonate (PubChem CID 141400983) has the molecular formula C15H15IO4S and a molecular weight of 418.25 g/mol. Its IUPAC name is (3-ethoxy-2-iodo-6-methylphenyl) benzenesulfonate.

Molecular Properties

Compound Name(3-ethoxy-2-iodo-6-methylphenyl) benzenesulfonate
PubChem CID141400983
Molecular FormulaC15H15IO4S
Molecular Weight418.25 g/mol
Exact Mass417.97
IUPAC Name(3-ethoxy-2-iodo-6-methylphenyl) benzenesulfonate
SMILESCCOc1ccc(C)c(OS(=O)(=O)c2ccccc2)c1I
InChIInChI=1S/C15H15IO4S/c1-3-19-13-10-9-11(2)15(14(13)16)20-21(17,18)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3
InChIKeyZLONBOFMCWADGP-UHFFFAOYSA-N
XLogP3.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.25
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-2-ethoxyphenyl) benzenesulfonate
CID 51169709
[4-[(2,5-dimethylphenyl)iminomethyl]-2-ethoxyphenyl] benzenesulfonate
CID 126222370
[4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenyl] benzenesulfonate
CID 126074697
[2-bromo-4-[(2,3-dimethylphenyl)iminomethyl]-6-ethoxyphenyl] benzenesulfonate
CID 126220047
[2-ethoxy-4-[(2-methylanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate
CID 126118827
1-(3-ethoxy-2-iodo-6-methylphenyl)ethanone
CID 171013372
1,5-bis(benzenesulfonyl)-2-ethoxy-4-methylbenzene
CID 19349214
(2-acetamidophenyl) 4-ethoxy-3-methylbenzenesulfonate
CID 37477531
(2-ethoxyphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate
CID 39619436
propylsulfonyl benzenesulfonate
CID 174788373
(2-ethoxyphenyl) 3-sulfamoylbenzenesulfonate
CID 31066432
3-bromo-5-ethoxy-4-(4-methylphenyl)sulfonyloxybenzoic acid
CID 90643240

Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-2-iodo-6-methylphenyl) benzenesulfonate?
The IUPAC name of (3-ethoxy-2-iodo-6-methylphenyl) benzenesulfonate (CID 141400983) is (3-ethoxy-2-iodo-6-methylphenyl) benzenesulfonate.
What is the SMILES notation for (3-ethoxy-2-iodo-6-methylphenyl) benzenesulfonate?
The canonical SMILES for (3-ethoxy-2-iodo-6-methylphenyl) benzenesulfonate is CCOc1ccc(C)c(OS(=O)(=O)c2ccccc2)c1I.
What is the InChIKey of (3-ethoxy-2-iodo-6-methylphenyl) benzenesulfonate?
The InChIKey is ZLONBOFMCWADGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15IO4S/c1-3-19-13-10-9-11(2)15(14(13)16)20-21(17,18)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3.
What are the key properties of (3-ethoxy-2-iodo-6-methylphenyl) benzenesulfonate?
(3-ethoxy-2-iodo-6-methylphenyl) benzenesulfonate has a molecular weight of 418.25 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-2-iodo-6-methylphenyl) benzenesulfonate is sourced from PubChem (CID 141400983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).