4-methylpentyl 2,3-dichloro-5-chlorosulfonylbenzoate

C13H15Cl3O4S — CID 65373540

IUPAC4-methylpentyl 2,3-dichloro-5-chlorosulfonylbenzoate
SMILESCC(C)CCCOC(=O)c1cc(S(=O)(=O)Cl)cc(Cl)c1Cl
InChIInChI=1S/C13H15Cl3O4S/c1-8(2)4-3-5-20-13(17)10-6-9(21(16,18)19)7-11(14)12(10)15/h6-8H,3-5H2,1-2H3
InChIKeySXOUZBGFAAOALR-UHFFFAOYSA-N
MW373.69 g/mol
LogP4.51
Rot. Bonds6

About 4-methylpentyl 2,3-dichloro-5-chlorosulfonylbenzoate

4-methylpentyl 2,3-dichloro-5-chlorosulfonylbenzoate (PubChem CID 65373540) has the molecular formula C13H15Cl3O4S and a molecular weight of 373.69 g/mol. Its IUPAC name is 4-methylpentyl 2,3-dichloro-5-chlorosulfonylbenzoate.

Molecular Properties

Compound Name4-methylpentyl 2,3-dichloro-5-chlorosulfonylbenzoate
PubChem CID65373540
Molecular FormulaC13H15Cl3O4S
Molecular Weight373.69 g/mol
Exact Mass371.98
IUPAC Name4-methylpentyl 2,3-dichloro-5-chlorosulfonylbenzoate
SMILESCC(C)CCCOC(=O)c1cc(S(=O)(=O)Cl)cc(Cl)c1Cl
InChIInChI=1S/C13H15Cl3O4S/c1-8(2)4-3-5-20-13(17)10-6-9(21(16,18)19)7-11(14)12(10)15/h6-8H,3-5H2,1-2H3
InChIKeySXOUZBGFAAOALR-UHFFFAOYSA-N
XLogP4.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.69
LogP ≤ 54.51
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 3-chloro-5-chlorosulfonylbenzoate
CID 65373927
4-methylpentyl 2-chloro-3-fluoro-5-sulfamoylbenzoate
CID 81454421
3-methylbutyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 65398507
3,4-dichloro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride
CID 65372826
3-chloro-4-methyl-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
CID 107100668
4-methylpentyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate
CID 65373345
4-methylpentyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
CID 114611769
3-methylbutyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate
CID 65373326
3-methylbutyl 5-chlorosulfonyl-2-methoxybenzoate
CID 65396581
4-methylpentyl 5-bromo-3-chlorosulfonyl-2-fluorobenzoate
CID 65376051
3-hydroxybutyl 5-amino-2,3-dichlorobenzoate
CID 107199119
3-methylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 65396391

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 2,3-dichloro-5-chlorosulfonylbenzoate?
The IUPAC name of 4-methylpentyl 2,3-dichloro-5-chlorosulfonylbenzoate (CID 65373540) is 4-methylpentyl 2,3-dichloro-5-chlorosulfonylbenzoate.
What is the SMILES notation for 4-methylpentyl 2,3-dichloro-5-chlorosulfonylbenzoate?
The canonical SMILES for 4-methylpentyl 2,3-dichloro-5-chlorosulfonylbenzoate is CC(C)CCCOC(=O)c1cc(S(=O)(=O)Cl)cc(Cl)c1Cl.
What is the InChIKey of 4-methylpentyl 2,3-dichloro-5-chlorosulfonylbenzoate?
The InChIKey is SXOUZBGFAAOALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl3O4S/c1-8(2)4-3-5-20-13(17)10-6-9(21(16,18)19)7-11(14)12(10)15/h6-8H,3-5H2,1-2H3.
What are the key properties of 4-methylpentyl 2,3-dichloro-5-chlorosulfonylbenzoate?
4-methylpentyl 2,3-dichloro-5-chlorosulfonylbenzoate has a molecular weight of 373.69 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 2,3-dichloro-5-chlorosulfonylbenzoate is sourced from PubChem (CID 65373540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).