4-methylpentyl 3-chloro-5-chlorosulfonylbenzoate

C13H16Cl2O4S — CID 65373927

IUPAC4-methylpentyl 3-chloro-5-chlorosulfonylbenzoate
SMILESCC(C)CCCOC(=O)c1cc(Cl)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H16Cl2O4S/c1-9(2)4-3-5-19-13(16)10-6-11(14)8-12(7-10)20(15,17)18/h6-9H,3-5H2,1-2H3
InChIKeyDKQAJLWCWOOTRW-UHFFFAOYSA-N
MW339.24 g/mol
LogP3.86
Rot. Bonds6

About 4-methylpentyl 3-chloro-5-chlorosulfonylbenzoate

4-methylpentyl 3-chloro-5-chlorosulfonylbenzoate (PubChem CID 65373927) has the molecular formula C13H16Cl2O4S and a molecular weight of 339.24 g/mol. Its IUPAC name is 4-methylpentyl 3-chloro-5-chlorosulfonylbenzoate.

Molecular Properties

Compound Name4-methylpentyl 3-chloro-5-chlorosulfonylbenzoate
PubChem CID65373927
Molecular FormulaC13H16Cl2O4S
Molecular Weight339.24 g/mol
Exact Mass338.01
IUPAC Name4-methylpentyl 3-chloro-5-chlorosulfonylbenzoate
SMILESCC(C)CCCOC(=O)c1cc(Cl)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H16Cl2O4S/c1-9(2)4-3-5-19-13(16)10-6-11(14)8-12(7-10)20(15,17)18/h6-9H,3-5H2,1-2H3
InChIKeyDKQAJLWCWOOTRW-UHFFFAOYSA-N
XLogP3.86
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methylpentyl 2,3-dichloro-5-chlorosulfonylbenzoate
CID 65373540
4-methylpentyl 3-methyl-5-sulfamoylbenzoate
CID 65380672
4-methylpentyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
CID 114611769
3-methylbutyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 65398507
3-chloro-5-(1-methoxypropan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368353
4-methylpentyl 4-chlorosulfonyl-5-methylthiophene-2-carboxylate
CID 112676798
4-methylpentyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate
CID 65373345
2-methoxyethyl 3-chlorosulfonyl-5-methylbenzoate
CID 65375465
magnesium bis(3,5-bis(3-methylbutoxycarbonyl)benzenesulfonate)
CID 87698263
2-butoxyethyl 3-chloro-5-sulfamoylbenzoate
CID 65380469
3-chloro-N-(4-methylpentyl)-5-sulfamoylbenzamide
CID 65386747
3-chloro-5-(3-methylpentan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65370239

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 3-chloro-5-chlorosulfonylbenzoate?
The IUPAC name of 4-methylpentyl 3-chloro-5-chlorosulfonylbenzoate (CID 65373927) is 4-methylpentyl 3-chloro-5-chlorosulfonylbenzoate.
What is the SMILES notation for 4-methylpentyl 3-chloro-5-chlorosulfonylbenzoate?
The canonical SMILES for 4-methylpentyl 3-chloro-5-chlorosulfonylbenzoate is CC(C)CCCOC(=O)c1cc(Cl)cc(S(=O)(=O)Cl)c1.
What is the InChIKey of 4-methylpentyl 3-chloro-5-chlorosulfonylbenzoate?
The InChIKey is DKQAJLWCWOOTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2O4S/c1-9(2)4-3-5-19-13(16)10-6-11(14)8-12(7-10)20(15,17)18/h6-9H,3-5H2,1-2H3.
What are the key properties of 4-methylpentyl 3-chloro-5-chlorosulfonylbenzoate?
4-methylpentyl 3-chloro-5-chlorosulfonylbenzoate has a molecular weight of 339.24 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 3-chloro-5-chlorosulfonylbenzoate is sourced from PubChem (CID 65373927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).