(2-ethoxyphenyl) 2,5-dichlorobenzenesulfonate

C14H12Cl2O4S — CID 26948914

IUPAC(2-ethoxyphenyl) 2,5-dichlorobenzenesulfonate
SMILESCCOc1ccccc1OS(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C14H12Cl2O4S/c1-2-19-12-5-3-4-6-13(12)20-21(17,18)14-9-10(15)7-8-11(14)16/h3-9H,2H2,1H3
InChIKeyKBDCEKZHQNPKDO-UHFFFAOYSA-N
MW347.22 g/mol
LogP4.16
Rot. Bonds5

About (2-ethoxyphenyl) 2,5-dichlorobenzenesulfonate

(2-ethoxyphenyl) 2,5-dichlorobenzenesulfonate (PubChem CID 26948914) has the molecular formula C14H12Cl2O4S and a molecular weight of 347.22 g/mol. Its IUPAC name is (2-ethoxyphenyl) 2,5-dichlorobenzenesulfonate.

Molecular Properties

Compound Name(2-ethoxyphenyl) 2,5-dichlorobenzenesulfonate
PubChem CID26948914
Molecular FormulaC14H12Cl2O4S
Molecular Weight347.22 g/mol
Exact Mass345.98
IUPAC Name(2-ethoxyphenyl) 2,5-dichlorobenzenesulfonate
SMILESCCOc1ccccc1OS(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C14H12Cl2O4S/c1-2-19-12-5-3-4-6-13(12)20-21(17,18)14-9-10(15)7-8-11(14)16/h3-9H,2H2,1H3
InChIKeyKBDCEKZHQNPKDO-UHFFFAOYSA-N
XLogP4.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-ethoxyphenyl) 5-bromo-2-fluorobenzenesulfonate
CID 52821043
(2-ethoxyphenyl) 2-bromobenzenesulfonate
CID 26948942
(2-methoxyphenyl) 2-chlorobenzenesulfonate
CID 26946769
2-(N-(2,5-dichlorophenyl)sulfonyl-2-ethoxyanilino)propanoyl chloride
CID 50893382
(2-methylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate
CID 35290322
propan-2-yl 2,5-dichlorobenzenesulfonate
CID 87077321
[2-(trifluoromethyl)phenyl] 2-chloro-5-methylsulfonylbenzenesulfonate
CID 35320348
2,5-dichloroaniline;2-ethoxyaniline
CID 19102396
2,4-dichloro-N-[(2-ethoxyphenyl)methyl]benzenesulfonamide
CID 3832816
(2-ethoxyphenyl) 3-sulfamoylbenzenesulfonate
CID 31066432
N-benzyl-5-chloro-2-ethoxybenzenesulfonamide
CID 2992012
[2-(2-ethoxyanilino)-2-oxoethyl] 3-(2,5-dichlorophenyl)sulfonylpropanoate
CID 17260707

Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl) 2,5-dichlorobenzenesulfonate?
The IUPAC name of (2-ethoxyphenyl) 2,5-dichlorobenzenesulfonate (CID 26948914) is (2-ethoxyphenyl) 2,5-dichlorobenzenesulfonate.
What is the SMILES notation for (2-ethoxyphenyl) 2,5-dichlorobenzenesulfonate?
The canonical SMILES for (2-ethoxyphenyl) 2,5-dichlorobenzenesulfonate is CCOc1ccccc1OS(=O)(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of (2-ethoxyphenyl) 2,5-dichlorobenzenesulfonate?
The InChIKey is KBDCEKZHQNPKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2O4S/c1-2-19-12-5-3-4-6-13(12)20-21(17,18)14-9-10(15)7-8-11(14)16/h3-9H,2H2,1H3.
What are the key properties of (2-ethoxyphenyl) 2,5-dichlorobenzenesulfonate?
(2-ethoxyphenyl) 2,5-dichlorobenzenesulfonate has a molecular weight of 347.22 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyphenyl) 2,5-dichlorobenzenesulfonate is sourced from PubChem (CID 26948914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).