2,6-dimethyl-4-[3-(oxolan-2-yl)propoxy]benzenesulfonyl chloride

C15H21ClO4S — CID 65163378

IUPAC2,6-dimethyl-4-[3-(oxolan-2-yl)propoxy]benzenesulfonyl chloride
SMILESCc1cc(OCCCC2CCCO2)cc(C)c1S(=O)(=O)Cl
InChIInChI=1S/C15H21ClO4S/c1-11-9-14(10-12(2)15(11)21(16,17)18)20-8-4-6-13-5-3-7-19-13/h9-10,13H,3-8H2,1-2H3
InChIKeyOXBBFEHULVJFPJ-UHFFFAOYSA-N
MW332.85 g/mol
LogP3.57
Rot. Bonds6

About 2,6-dimethyl-4-[3-(oxolan-2-yl)propoxy]benzenesulfonyl chloride

2,6-dimethyl-4-[3-(oxolan-2-yl)propoxy]benzenesulfonyl chloride (PubChem CID 65163378) has the molecular formula C15H21ClO4S and a molecular weight of 332.85 g/mol. Its IUPAC name is 2,6-dimethyl-4-[3-(oxolan-2-yl)propoxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name2,6-dimethyl-4-[3-(oxolan-2-yl)propoxy]benzenesulfonyl chloride
PubChem CID65163378
Molecular FormulaC15H21ClO4S
Molecular Weight332.85 g/mol
Exact Mass332.08
IUPAC Name2,6-dimethyl-4-[3-(oxolan-2-yl)propoxy]benzenesulfonyl chloride
SMILESCc1cc(OCCCC2CCCO2)cc(C)c1S(=O)(=O)Cl
InChIInChI=1S/C15H21ClO4S/c1-11-9-14(10-12(2)15(11)21(16,17)18)20-8-4-6-13-5-3-7-19-13/h9-10,13H,3-8H2,1-2H3
InChIKeyOXBBFEHULVJFPJ-UHFFFAOYSA-N
XLogP3.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.85
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,6-dimethyl-4-[3-(oxolan-2-yl)propoxy]benzenesulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-dimethyl-4-[2-(oxolan-2-yl)ethoxy]benzenesulfonyl chloride
CID 65163326
2-methyl-4-[3-(oxolan-2-yl)propoxy]benzoic acid
CID 107671293
3,5-dimethyl-4-[3-(oxolan-2-yl)propoxy]benzenesulfonamide
CID 65163200
4-[3-(oxolan-2-yl)propoxy]aniline
CID 65158811
3,5-dimethyl-4-(oxolan-2-ylmethoxy)benzenesulfonyl chloride
CID 60725349
2-[3-(4-tert-butylphenoxy)propyl]oxolane
CID 65170270
5-methyl-2-[3-(oxolan-2-yl)propoxy]benzenesulfonamide
CID 65163103
methyl 4-[3-(oxolan-2-yl)propoxy]benzoate
CID 65158529
2,3-dimethyl-4-[2-(oxolan-2-yl)ethoxy]benzenesulfonyl chloride
CID 65163699
3,5-dimethyl-1-[3-(oxolan-2-yl)propyl]pyrazole-4-sulfonyl chloride
CID 65165875
[4-[3-(oxolan-2-yl)propoxy]phenyl]boronic acid
CID 65163245
2-[3-(4-bromo-2-methylphenoxy)propyl]oxolane
CID 65161593

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[3-(oxolan-2-yl)propoxy]benzenesulfonyl chloride?
The IUPAC name of 2,6-dimethyl-4-[3-(oxolan-2-yl)propoxy]benzenesulfonyl chloride (CID 65163378) is 2,6-dimethyl-4-[3-(oxolan-2-yl)propoxy]benzenesulfonyl chloride.
What is the SMILES notation for 2,6-dimethyl-4-[3-(oxolan-2-yl)propoxy]benzenesulfonyl chloride?
The canonical SMILES for 2,6-dimethyl-4-[3-(oxolan-2-yl)propoxy]benzenesulfonyl chloride is Cc1cc(OCCCC2CCCO2)cc(C)c1S(=O)(=O)Cl.
What is the InChIKey of 2,6-dimethyl-4-[3-(oxolan-2-yl)propoxy]benzenesulfonyl chloride?
The InChIKey is OXBBFEHULVJFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO4S/c1-11-9-14(10-12(2)15(11)21(16,17)18)20-8-4-6-13-5-3-7-19-13/h9-10,13H,3-8H2,1-2H3.
What are the key properties of 2,6-dimethyl-4-[3-(oxolan-2-yl)propoxy]benzenesulfonyl chloride?
2,6-dimethyl-4-[3-(oxolan-2-yl)propoxy]benzenesulfonyl chloride has a molecular weight of 332.85 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[3-(oxolan-2-yl)propoxy]benzenesulfonyl chloride is sourced from PubChem (CID 65163378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).