2-propan-2-yloxyethyl 3,4-dichloro-5-chlorosulfonylbenzoate

C12H13Cl3O5S — CID 65374490

IUPAC2-propan-2-yloxyethyl 3,4-dichloro-5-chlorosulfonylbenzoate
SMILESCC(C)OCCOC(=O)c1cc(Cl)c(Cl)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C12H13Cl3O5S/c1-7(2)19-3-4-20-12(16)8-5-9(13)11(14)10(6-8)21(15,17)18/h5-7H,3-4H2,1-2H3
InChIKeyOQAIPRGVPBDKEM-UHFFFAOYSA-N
MW375.66 g/mol
LogP3.50
Rot. Bonds6

About 2-propan-2-yloxyethyl 3,4-dichloro-5-chlorosulfonylbenzoate

2-propan-2-yloxyethyl 3,4-dichloro-5-chlorosulfonylbenzoate (PubChem CID 65374490) has the molecular formula C12H13Cl3O5S and a molecular weight of 375.66 g/mol. Its IUPAC name is 2-propan-2-yloxyethyl 3,4-dichloro-5-chlorosulfonylbenzoate.

Molecular Properties

Compound Name2-propan-2-yloxyethyl 3,4-dichloro-5-chlorosulfonylbenzoate
PubChem CID65374490
Molecular FormulaC12H13Cl3O5S
Molecular Weight375.66 g/mol
Exact Mass373.95
IUPAC Name2-propan-2-yloxyethyl 3,4-dichloro-5-chlorosulfonylbenzoate
SMILESCC(C)OCCOC(=O)c1cc(Cl)c(Cl)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C12H13Cl3O5S/c1-7(2)19-3-4-20-12(16)8-5-9(13)11(14)10(6-8)21(15,17)18/h5-7H,3-4H2,1-2H3
InChIKeyOQAIPRGVPBDKEM-UHFFFAOYSA-N
XLogP3.50
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
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

2-propan-2-yloxyethyl 4-bromo-3-chlorosulfonylbenzoate
CID 65375458
2-propan-2-yloxyethyl 4-fluoro-3-methyl-5-sulfamoylbenzoate
CID 65382691
2-(2-methylpropoxy)ethyl 4-chloro-3-chlorosulfonylbenzoate
CID 106450840
butyl 3,4-dichloro-5-sulfamoylbenzoate
CID 65382224
3,3-dimethylbutyl 3,4-dichloro-5-sulfamoylbenzoate
CID 66226465
pentyl 3,4-dichloro-5-sulfamoylbenzoate
CID 65382710
2,3-dichloro-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 65372770
2-methylpentyl 4-chloro-3-chlorosulfonyl-5-methylbenzoate
CID 103286132
oxolan-3-ylmethyl 3,4-dichloro-5-chlorosulfonylbenzoate
CID 65375100
2-propan-2-yloxyethyl 5-sulfamoylthiophene-3-carboxylate
CID 60721282
butan-2-yl 2,3,6-trichloro-5-chlorosulfonylbenzoate
CID 65397701
2-propan-2-yloxyethyl 3-sulfamoylbenzoate
CID 60643819

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxyethyl 3,4-dichloro-5-chlorosulfonylbenzoate?
The IUPAC name of 2-propan-2-yloxyethyl 3,4-dichloro-5-chlorosulfonylbenzoate (CID 65374490) is 2-propan-2-yloxyethyl 3,4-dichloro-5-chlorosulfonylbenzoate.
What is the SMILES notation for 2-propan-2-yloxyethyl 3,4-dichloro-5-chlorosulfonylbenzoate?
The canonical SMILES for 2-propan-2-yloxyethyl 3,4-dichloro-5-chlorosulfonylbenzoate is CC(C)OCCOC(=O)c1cc(Cl)c(Cl)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 2-propan-2-yloxyethyl 3,4-dichloro-5-chlorosulfonylbenzoate?
The InChIKey is OQAIPRGVPBDKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl3O5S/c1-7(2)19-3-4-20-12(16)8-5-9(13)11(14)10(6-8)21(15,17)18/h5-7H,3-4H2,1-2H3.
What are the key properties of 2-propan-2-yloxyethyl 3,4-dichloro-5-chlorosulfonylbenzoate?
2-propan-2-yloxyethyl 3,4-dichloro-5-chlorosulfonylbenzoate has a molecular weight of 375.66 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxyethyl 3,4-dichloro-5-chlorosulfonylbenzoate is sourced from PubChem (CID 65374490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).