ethyl 5-chloro-2-(4-chloro-2-ethoxysulfonylphenyl)benzenesulfonate

C16H16Cl2O6S2 — CID 87161316

IUPACethyl 5-chloro-2-(4-chloro-2-ethoxysulfonylphenyl)benzenesulfonate
SMILESCCOS(=O)(=O)c1cc(Cl)ccc1-c1ccc(Cl)cc1S(=O)(=O)OCC
InChIInChI=1S/C16H16Cl2O6S2/c1-3-23-25(19,20)15-9-11(17)5-7-13(15)14-8-6-12(18)10-16(14)26(21,22)24-4-2/h5-10H,3-4H2,1-2H3
InChIKeyDCAFXZUYWGNVIT-UHFFFAOYSA-N
MW439.34 g/mol
LogP4.11
Rot. Bonds7

About ethyl 5-chloro-2-(4-chloro-2-ethoxysulfonylphenyl)benzenesulfonate

ethyl 5-chloro-2-(4-chloro-2-ethoxysulfonylphenyl)benzenesulfonate (PubChem CID 87161316) has the molecular formula C16H16Cl2O6S2 and a molecular weight of 439.34 g/mol. Its IUPAC name is ethyl 5-chloro-2-(4-chloro-2-ethoxysulfonylphenyl)benzenesulfonate.

Molecular Properties

Compound Nameethyl 5-chloro-2-(4-chloro-2-ethoxysulfonylphenyl)benzenesulfonate
PubChem CID87161316
Molecular FormulaC16H16Cl2O6S2
Molecular Weight439.34 g/mol
Exact Mass437.98
IUPAC Nameethyl 5-chloro-2-(4-chloro-2-ethoxysulfonylphenyl)benzenesulfonate
SMILESCCOS(=O)(=O)c1cc(Cl)ccc1-c1ccc(Cl)cc1S(=O)(=O)OCC
InChIInChI=1S/C16H16Cl2O6S2/c1-3-23-25(19,20)15-9-11(17)5-7-13(15)14-8-6-12(18)10-16(14)26(21,22)24-4-2/h5-10H,3-4H2,1-2H3
InChIKeyDCAFXZUYWGNVIT-UHFFFAOYSA-N
XLogP4.11
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.34
LogP ≤ 54.11
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

propyl 5-chloro-2-(4-chloro-2-propoxysulfonylphenyl)benzenesulfonate
CID 87077173
CID 172733861
CID 172733861
diethyl 4-[4-(2,5-dichlorobenzoyl)-2-ethoxysulfonylphenoxy]benzene-1,3-disulfonate
CID 89387092
3-ethoxysulfonyl-4-fluorobenzoic acid
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(2-ethoxyphenyl) 2,5-dichlorobenzenesulfonate
CID 26948914
ethyl 5-chloro-2-methylsulfonylbenzoate
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methyl 5-chloro-2-methoxybenzenesulfonate
CID 89056294
[(2S)-oxiran-2-yl]methyl 2,5-dichlorobenzenesulfonate
CID 131857575
5-chloro-2-(3-ethoxypropoxy)benzenesulfonamide
CID 65180427
ethyl 5-chloro-2-fluorosulfonylbenzoate
CID 165461101
2-amino-4-chloro-N-(2-ethoxyethyl)-N-methylbenzenesulfonamide
CID 81053351
2-amino-5-chloro-N-(2-ethoxyethyl)-N-ethylbenzenesulfonamide
CID 63695936

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-2-(4-chloro-2-ethoxysulfonylphenyl)benzenesulfonate?
The IUPAC name of ethyl 5-chloro-2-(4-chloro-2-ethoxysulfonylphenyl)benzenesulfonate (CID 87161316) is ethyl 5-chloro-2-(4-chloro-2-ethoxysulfonylphenyl)benzenesulfonate.
What is the SMILES notation for ethyl 5-chloro-2-(4-chloro-2-ethoxysulfonylphenyl)benzenesulfonate?
The canonical SMILES for ethyl 5-chloro-2-(4-chloro-2-ethoxysulfonylphenyl)benzenesulfonate is CCOS(=O)(=O)c1cc(Cl)ccc1-c1ccc(Cl)cc1S(=O)(=O)OCC.
What is the InChIKey of ethyl 5-chloro-2-(4-chloro-2-ethoxysulfonylphenyl)benzenesulfonate?
The InChIKey is DCAFXZUYWGNVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2O6S2/c1-3-23-25(19,20)15-9-11(17)5-7-13(15)14-8-6-12(18)10-16(14)26(21,22)24-4-2/h5-10H,3-4H2,1-2H3.
What are the key properties of ethyl 5-chloro-2-(4-chloro-2-ethoxysulfonylphenyl)benzenesulfonate?
ethyl 5-chloro-2-(4-chloro-2-ethoxysulfonylphenyl)benzenesulfonate has a molecular weight of 439.34 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-2-(4-chloro-2-ethoxysulfonylphenyl)benzenesulfonate is sourced from PubChem (CID 87161316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).