2-propoxyethyl 2,5-dichloro-3-chlorosulfonylbenzoate

C12H13Cl3O5S — CID 65373182

IUPAC2-propoxyethyl 2,5-dichloro-3-chlorosulfonylbenzoate
SMILESCCCOCCOC(=O)c1cc(Cl)cc(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C12H13Cl3O5S/c1-2-3-19-4-5-20-12(16)9-6-8(13)7-10(11(9)14)21(15,17)18/h6-7H,2-5H2,1H3
InChIKeyVRNJCDFQVHBJKE-UHFFFAOYSA-N
MW375.66 g/mol
LogP3.50
Rot. Bonds7

About 2-propoxyethyl 2,5-dichloro-3-chlorosulfonylbenzoate

2-propoxyethyl 2,5-dichloro-3-chlorosulfonylbenzoate (PubChem CID 65373182) has the molecular formula C12H13Cl3O5S and a molecular weight of 375.66 g/mol. Its IUPAC name is 2-propoxyethyl 2,5-dichloro-3-chlorosulfonylbenzoate.

Molecular Properties

Compound Name2-propoxyethyl 2,5-dichloro-3-chlorosulfonylbenzoate
PubChem CID65373182
Molecular FormulaC12H13Cl3O5S
Molecular Weight375.66 g/mol
Exact Mass373.95
IUPAC Name2-propoxyethyl 2,5-dichloro-3-chlorosulfonylbenzoate
SMILESCCCOCCOC(=O)c1cc(Cl)cc(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C12H13Cl3O5S/c1-2-3-19-4-5-20-12(16)9-6-8(13)7-10(11(9)14)21(15,17)18/h6-7H,2-5H2,1H3
InChIKeyVRNJCDFQVHBJKE-UHFFFAOYSA-N
XLogP3.50
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.66
LogP ≤ 53.50
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

ethyl 2,5-dichloro-3-chlorosulfonylbenzoate
CID 43436811
2-propoxyethyl 5-chloro-2-methyl-3-sulfamoylbenzoate
CID 82879650
2-propoxyethyl 2,4-dichloro-5-chlorosulfonylbenzoate
CID 65375892
2-ethoxyethyl 5-chloro-3-chlorosulfonyl-2-methylbenzoate
CID 82890673
2-methoxyethyl 2,5-dichloro-3-sulfamoylbenzoate
CID 65380265
2-propoxyethyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate
CID 65374927
methyl 2,5-dichloro-3-chlorosulfonylbenzoate
CID 43436756
2-propoxyethyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 65375891
propyl 2,3,5-trichlorobenzoate
CID 22448170
cyclopentylmethyl 2,5-dichloro-3-chlorosulfonylbenzoate
CID 66324019
2-propoxyethyl 3-bromo-5-chlorosulfonyl-4-methylbenzoate
CID 81479662
2-propoxyethyl 5-amino-2-chlorobenzoate
CID 63686521

Frequently Asked Questions

What is the IUPAC name of 2-propoxyethyl 2,5-dichloro-3-chlorosulfonylbenzoate?
The IUPAC name of 2-propoxyethyl 2,5-dichloro-3-chlorosulfonylbenzoate (CID 65373182) is 2-propoxyethyl 2,5-dichloro-3-chlorosulfonylbenzoate.
What is the SMILES notation for 2-propoxyethyl 2,5-dichloro-3-chlorosulfonylbenzoate?
The canonical SMILES for 2-propoxyethyl 2,5-dichloro-3-chlorosulfonylbenzoate is CCCOCCOC(=O)c1cc(Cl)cc(S(=O)(=O)Cl)c1Cl.
What is the InChIKey of 2-propoxyethyl 2,5-dichloro-3-chlorosulfonylbenzoate?
The InChIKey is VRNJCDFQVHBJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl3O5S/c1-2-3-19-4-5-20-12(16)9-6-8(13)7-10(11(9)14)21(15,17)18/h6-7H,2-5H2,1H3.
What are the key properties of 2-propoxyethyl 2,5-dichloro-3-chlorosulfonylbenzoate?
2-propoxyethyl 2,5-dichloro-3-chlorosulfonylbenzoate has a molecular weight of 375.66 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxyethyl 2,5-dichloro-3-chlorosulfonylbenzoate is sourced from PubChem (CID 65373182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).