3,5-dichloro-4-hexoxybenzenesulfonyl chloride

C12H15Cl3O3S — CID 60802122

IUPAC3,5-dichloro-4-hexoxybenzenesulfonyl chloride
SMILESCCCCCCOc1c(Cl)cc(S(=O)(=O)Cl)cc1Cl
InChIInChI=1S/C12H15Cl3O3S/c1-2-3-4-5-6-18-12-10(13)7-9(8-11(12)14)19(15,16)17/h7-8H,2-6H2,1H3
InChIKeyXIPUDOHKCOFQPC-UHFFFAOYSA-N
MW345.68 g/mol
LogP4.88
Rot. Bonds7

About 3,5-dichloro-4-hexoxybenzenesulfonyl chloride

3,5-dichloro-4-hexoxybenzenesulfonyl chloride (PubChem CID 60802122) has the molecular formula C12H15Cl3O3S and a molecular weight of 345.68 g/mol. Its IUPAC name is 3,5-dichloro-4-hexoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name3,5-dichloro-4-hexoxybenzenesulfonyl chloride
PubChem CID60802122
Molecular FormulaC12H15Cl3O3S
Molecular Weight345.68 g/mol
Exact Mass343.98
IUPAC Name3,5-dichloro-4-hexoxybenzenesulfonyl chloride
SMILESCCCCCCOc1c(Cl)cc(S(=O)(=O)Cl)cc1Cl
InChIInChI=1S/C12H15Cl3O3S/c1-2-3-4-5-6-18-12-10(13)7-9(8-11(12)14)19(15,16)17/h7-8H,2-6H2,1H3
InChIKeyXIPUDOHKCOFQPC-UHFFFAOYSA-N
XLogP4.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.68
LogP ≤ 54.88
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

3,5-dichloro-4-(2-ethylsulfonylethoxy)benzenesulfonyl chloride
CID 61057811
1,3,5-trichloro-2-octadecoxybenzene
CID 20520413
1,3,5-trichloro-2-tetradecoxybenzene
CID 6429977
3,5-dichloro-4-(3-methylbutoxy)benzenesulfonyl chloride
CID 60800384
3-butoxy-4-chlorobenzenesulfonyl chloride
CID 50876022
1,2,3,4,5-pentachloro-6-octoxybenzene
CID 19820106
3,5-dichloro-2-hexoxyaniline
CID 54853380
5-bromo-3-methyl-2-octoxybenzenesulfonyl chloride
CID 63495664
5-bromo-3-chloro-2-pentoxybenzenesulfonamide
CID 43164418
6-pentoxynaphthalene-2-sulfonyl chloride
CID 25158139
4-butoxy-3,5-dichlorophenol
CID 91234331
5-chloro-2-nonoxybenzenesulfonyl chloride
CID 63495663

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-hexoxybenzenesulfonyl chloride?
The IUPAC name of 3,5-dichloro-4-hexoxybenzenesulfonyl chloride (CID 60802122) is 3,5-dichloro-4-hexoxybenzenesulfonyl chloride.
What is the SMILES notation for 3,5-dichloro-4-hexoxybenzenesulfonyl chloride?
The canonical SMILES for 3,5-dichloro-4-hexoxybenzenesulfonyl chloride is CCCCCCOc1c(Cl)cc(S(=O)(=O)Cl)cc1Cl.
What is the InChIKey of 3,5-dichloro-4-hexoxybenzenesulfonyl chloride?
The InChIKey is XIPUDOHKCOFQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl3O3S/c1-2-3-4-5-6-18-12-10(13)7-9(8-11(12)14)19(15,16)17/h7-8H,2-6H2,1H3.
What are the key properties of 3,5-dichloro-4-hexoxybenzenesulfonyl chloride?
3,5-dichloro-4-hexoxybenzenesulfonyl chloride has a molecular weight of 345.68 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-hexoxybenzenesulfonyl chloride is sourced from PubChem (CID 60802122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).