2-(2-methylpropoxy)ethyl 4-chloro-3-chlorosulfonylbenzoate

C13H16Cl2O5S — CID 106450840

IUPAC2-(2-methylpropoxy)ethyl 4-chloro-3-chlorosulfonylbenzoate
SMILESCC(C)COCCOC(=O)c1ccc(Cl)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H16Cl2O5S/c1-9(2)8-19-5-6-20-13(16)10-3-4-11(14)12(7-10)21(15,17)18/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyGCLLUJSEOLZLLB-UHFFFAOYSA-N
MW355.24 g/mol
LogP3.10
Rot. Bonds7

About 2-(2-methylpropoxy)ethyl 4-chloro-3-chlorosulfonylbenzoate

2-(2-methylpropoxy)ethyl 4-chloro-3-chlorosulfonylbenzoate (PubChem CID 106450840) has the molecular formula C13H16Cl2O5S and a molecular weight of 355.24 g/mol. Its IUPAC name is 2-(2-methylpropoxy)ethyl 4-chloro-3-chlorosulfonylbenzoate.

Molecular Properties

Compound Name2-(2-methylpropoxy)ethyl 4-chloro-3-chlorosulfonylbenzoate
PubChem CID106450840
Molecular FormulaC13H16Cl2O5S
Molecular Weight355.24 g/mol
Exact Mass354.01
IUPAC Name2-(2-methylpropoxy)ethyl 4-chloro-3-chlorosulfonylbenzoate
SMILESCC(C)COCCOC(=O)c1ccc(Cl)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H16Cl2O5S/c1-9(2)8-19-5-6-20-13(16)10-3-4-11(14)12(7-10)21(15,17)18/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyGCLLUJSEOLZLLB-UHFFFAOYSA-N
XLogP3.10
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 53.10
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

4-methylpentan-2-yl 4-chloro-3-chlorosulfonylbenzoate
CID 65397533
2-(2-methylpropoxy)ethyl 3-chlorobenzoate
CID 71145273
methyl 4-chloro-3-chlorosulfonylbenzoate
CID 18071846
2-(2-methylpropoxy)ethyl 5-chlorosulfonylthiophene-3-carboxylate
CID 106450848
2-(2-methylpropoxy)ethyl 4-fluoro-3-methylbenzoate
CID 106450528
2-propan-2-yloxyethyl 4-bromo-3-chlorosulfonylbenzoate
CID 65375458
2-methylpropyl 3,4-dichlorobenzoate
CID 82186391
2-propan-2-yloxyethyl 3,4-dichloro-5-chlorosulfonylbenzoate
CID 65374490
2-(2-methylpropoxy)ethyl 3,5-dimethylbenzoate
CID 140608661
2-chloro-5-(1-ethoxypropan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65398326
2-propoxyethyl 2,4-dichloro-5-chlorosulfonylbenzoate
CID 65375892
2-methylpropyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 65398119

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxy)ethyl 4-chloro-3-chlorosulfonylbenzoate?
The IUPAC name of 2-(2-methylpropoxy)ethyl 4-chloro-3-chlorosulfonylbenzoate (CID 106450840) is 2-(2-methylpropoxy)ethyl 4-chloro-3-chlorosulfonylbenzoate.
What is the SMILES notation for 2-(2-methylpropoxy)ethyl 4-chloro-3-chlorosulfonylbenzoate?
The canonical SMILES for 2-(2-methylpropoxy)ethyl 4-chloro-3-chlorosulfonylbenzoate is CC(C)COCCOC(=O)c1ccc(Cl)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 2-(2-methylpropoxy)ethyl 4-chloro-3-chlorosulfonylbenzoate?
The InChIKey is GCLLUJSEOLZLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2O5S/c1-9(2)8-19-5-6-20-13(16)10-3-4-11(14)12(7-10)21(15,17)18/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of 2-(2-methylpropoxy)ethyl 4-chloro-3-chlorosulfonylbenzoate?
2-(2-methylpropoxy)ethyl 4-chloro-3-chlorosulfonylbenzoate has a molecular weight of 355.24 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropoxy)ethyl 4-chloro-3-chlorosulfonylbenzoate is sourced from PubChem (CID 106450840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).