2-ethoxyethyl 5-chloro-3-chlorosulfonyl-2-methylbenzoate

C12H14Cl2O5S — CID 82890673

IUPAC2-ethoxyethyl 5-chloro-3-chlorosulfonyl-2-methylbenzoate
SMILESCCOCCOC(=O)c1cc(Cl)cc(S(=O)(=O)Cl)c1C
InChIInChI=1S/C12H14Cl2O5S/c1-3-18-4-5-19-12(15)10-6-9(13)7-11(8(10)2)20(14,16)17/h6-7H,3-5H2,1-2H3
InChIKeyZFFGTZXQYBHCJV-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.77
Rot. Bonds6

About 2-ethoxyethyl 5-chloro-3-chlorosulfonyl-2-methylbenzoate

2-ethoxyethyl 5-chloro-3-chlorosulfonyl-2-methylbenzoate (PubChem CID 82890673) has the molecular formula C12H14Cl2O5S and a molecular weight of 341.21 g/mol. Its IUPAC name is 2-ethoxyethyl 5-chloro-3-chlorosulfonyl-2-methylbenzoate.

Molecular Properties

Compound Name2-ethoxyethyl 5-chloro-3-chlorosulfonyl-2-methylbenzoate
PubChem CID82890673
Molecular FormulaC12H14Cl2O5S
Molecular Weight341.21 g/mol
Exact Mass339.99
IUPAC Name2-ethoxyethyl 5-chloro-3-chlorosulfonyl-2-methylbenzoate
SMILESCCOCCOC(=O)c1cc(Cl)cc(S(=O)(=O)Cl)c1C
InChIInChI=1S/C12H14Cl2O5S/c1-3-18-4-5-19-12(15)10-6-9(13)7-11(8(10)2)20(14,16)17/h6-7H,3-5H2,1-2H3
InChIKeyZFFGTZXQYBHCJV-UHFFFAOYSA-N
XLogP2.77
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-propoxyethyl 5-chloro-2-methyl-3-sulfamoylbenzoate
CID 82879650
2-propoxyethyl 2,5-dichloro-3-chlorosulfonylbenzoate
CID 65373182
ethyl 2,5-dichloro-3-chlorosulfonylbenzoate
CID 43436811
2-propoxyethyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate
CID 65374927
2-methylpropyl 5-chloro-3-chlorosulfonyl-2-methylbenzoate
CID 82890756
propyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate
CID 65396915
2-propoxyethyl 2,4-dichloro-5-chlorosulfonylbenzoate
CID 65375892
2-propoxyethyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 65375891
2-methoxyethyl 2,5-dichloro-3-sulfamoylbenzoate
CID 65380265
5-chloro-3-[ethyl(propan-2-yl)carbamoyl]-2-methylbenzenesulfonyl chloride
CID 82891061
ethyl 3,5-dichloro-2-methylbenzoate
CID 82883321
2-cyclopropylethyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate
CID 106206967

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 5-chloro-3-chlorosulfonyl-2-methylbenzoate?
The IUPAC name of 2-ethoxyethyl 5-chloro-3-chlorosulfonyl-2-methylbenzoate (CID 82890673) is 2-ethoxyethyl 5-chloro-3-chlorosulfonyl-2-methylbenzoate.
What is the SMILES notation for 2-ethoxyethyl 5-chloro-3-chlorosulfonyl-2-methylbenzoate?
The canonical SMILES for 2-ethoxyethyl 5-chloro-3-chlorosulfonyl-2-methylbenzoate is CCOCCOC(=O)c1cc(Cl)cc(S(=O)(=O)Cl)c1C.
What is the InChIKey of 2-ethoxyethyl 5-chloro-3-chlorosulfonyl-2-methylbenzoate?
The InChIKey is ZFFGTZXQYBHCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O5S/c1-3-18-4-5-19-12(15)10-6-9(13)7-11(8(10)2)20(14,16)17/h6-7H,3-5H2,1-2H3.
What are the key properties of 2-ethoxyethyl 5-chloro-3-chlorosulfonyl-2-methylbenzoate?
2-ethoxyethyl 5-chloro-3-chlorosulfonyl-2-methylbenzoate has a molecular weight of 341.21 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 5-chloro-3-chlorosulfonyl-2-methylbenzoate is sourced from PubChem (CID 82890673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).