2,3-dichloro-4-(4-methylpentoxy)benzenesulfonyl chloride

C12H15Cl3O3S — CID 83157190

IUPAC2,3-dichloro-4-(4-methylpentoxy)benzenesulfonyl chloride
SMILESCC(C)CCCOc1ccc(S(=O)(=O)Cl)c(Cl)c1Cl
InChIInChI=1S/C12H15Cl3O3S/c1-8(2)4-3-7-18-9-5-6-10(19(15,16)17)12(14)11(9)13/h5-6,8H,3-4,7H2,1-2H3
InChIKeyQIZPLONZBYBVOE-UHFFFAOYSA-N
MW345.68 g/mol
LogP4.74
Rot. Bonds6

About 2,3-dichloro-4-(4-methylpentoxy)benzenesulfonyl chloride

2,3-dichloro-4-(4-methylpentoxy)benzenesulfonyl chloride (PubChem CID 83157190) has the molecular formula C12H15Cl3O3S and a molecular weight of 345.68 g/mol. Its IUPAC name is 2,3-dichloro-4-(4-methylpentoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name2,3-dichloro-4-(4-methylpentoxy)benzenesulfonyl chloride
PubChem CID83157190
Molecular FormulaC12H15Cl3O3S
Molecular Weight345.68 g/mol
Exact Mass343.98
IUPAC Name2,3-dichloro-4-(4-methylpentoxy)benzenesulfonyl chloride
SMILESCC(C)CCCOc1ccc(S(=O)(=O)Cl)c(Cl)c1Cl
InChIInChI=1S/C12H15Cl3O3S/c1-8(2)4-3-7-18-9-5-6-10(19(15,16)17)12(14)11(9)13/h5-6,8H,3-4,7H2,1-2H3
InChIKeyQIZPLONZBYBVOE-UHFFFAOYSA-N
XLogP4.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.68
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dichloro-4-chlorosulfonylphenoxy)butanoic acid
CID 43247032
5-(4-methylpentoxy)quinoline-8-sulfonyl chloride
CID 103044656
2,3-dichloro-4-(2,2-difluoroethoxy)benzenesulfonyl chloride
CID 60922522
2-(4-methylpentoxy)-5-nitrobenzenesulfonyl chloride
CID 83156711
5-methyl-4-(4-methylpentoxy)-2-propan-2-ylbenzenesulfonyl chloride
CID 83157728
2,3-dichloro-4-(2-methylidenebutoxy)benzenesulfonyl chloride
CID 82910055
2,3-dichloro-4-(3-ethylsulfonylpropoxy)benzenesulfonamide
CID 65098440
2,3-dichloro-4-(3-methylsulfonylpropoxy)benzenesulfonamide
CID 63191807
5-methyl-2-[2-(3-methylbutoxy)ethoxy]benzenesulfonyl chloride
CID 61483543
2,3-dichloro-4-(cyclohexylmethoxy)benzenesulfonyl chloride
CID 43134405
3,5-dimethyl-2-(4-methylpentoxy)benzenesulfonyl chloride
CID 83157191
1-chloro-2-(4-methylpentoxy)benzene
CID 59060951

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-4-(4-methylpentoxy)benzenesulfonyl chloride?
The IUPAC name of 2,3-dichloro-4-(4-methylpentoxy)benzenesulfonyl chloride (CID 83157190) is 2,3-dichloro-4-(4-methylpentoxy)benzenesulfonyl chloride.
What is the SMILES notation for 2,3-dichloro-4-(4-methylpentoxy)benzenesulfonyl chloride?
The canonical SMILES for 2,3-dichloro-4-(4-methylpentoxy)benzenesulfonyl chloride is CC(C)CCCOc1ccc(S(=O)(=O)Cl)c(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-4-(4-methylpentoxy)benzenesulfonyl chloride?
The InChIKey is QIZPLONZBYBVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl3O3S/c1-8(2)4-3-7-18-9-5-6-10(19(15,16)17)12(14)11(9)13/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 2,3-dichloro-4-(4-methylpentoxy)benzenesulfonyl chloride?
2,3-dichloro-4-(4-methylpentoxy)benzenesulfonyl chloride has a molecular weight of 345.68 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-4-(4-methylpentoxy)benzenesulfonyl chloride is sourced from PubChem (CID 83157190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).