3,3-dimethyl-2-[(4-methylphenoxy)methyl]butane-1-sulfonyl chloride

C14H21ClO3S — CID 65015545

IUPAC3,3-dimethyl-2-[(4-methylphenoxy)methyl]butane-1-sulfonyl chloride
SMILESCc1ccc(OCC(CS(=O)(=O)Cl)C(C)(C)C)cc1
InChIInChI=1S/C14H21ClO3S/c1-11-5-7-13(8-6-11)18-9-12(14(2,3)4)10-19(15,16)17/h5-8,12H,9-10H2,1-4H3
InChIKeyMNJUBFDGSCRRPB-UHFFFAOYSA-N
MW304.84 g/mol
LogP3.60
Rot. Bonds5

About 3,3-dimethyl-2-[(4-methylphenoxy)methyl]butane-1-sulfonyl chloride

3,3-dimethyl-2-[(4-methylphenoxy)methyl]butane-1-sulfonyl chloride (PubChem CID 65015545) has the molecular formula C14H21ClO3S and a molecular weight of 304.84 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(4-methylphenoxy)methyl]butane-1-sulfonyl chloride.

Molecular Properties

Compound Name3,3-dimethyl-2-[(4-methylphenoxy)methyl]butane-1-sulfonyl chloride
PubChem CID65015545
Molecular FormulaC14H21ClO3S
Molecular Weight304.84 g/mol
Exact Mass304.09
IUPAC Name3,3-dimethyl-2-[(4-methylphenoxy)methyl]butane-1-sulfonyl chloride
SMILESCc1ccc(OCC(CS(=O)(=O)Cl)C(C)(C)C)cc1
InChIInChI=1S/C14H21ClO3S/c1-11-5-7-13(8-6-11)18-9-12(14(2,3)4)10-19(15,16)17/h5-8,12H,9-10H2,1-4H3
InChIKeyMNJUBFDGSCRRPB-UHFFFAOYSA-N
XLogP3.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.84
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,3-dimethyl-2-[(4-methylphenoxy)methyl]butane-1-sulfonyl 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-[(4-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride
CID 65015202
3,3-dimethyl-2-[(4-methylphenoxy)methyl]butane-1-sulfonamide
CID 65015475
2-[(4-chloro-3-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride
CID 82726566
2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride
CID 65015399
3,3-dimethyl-2-[(2-propan-2-ylphenoxy)methyl]butane-1-sulfonyl chloride
CID 65015059
2-[(5-bromo-2,3-difluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride
CID 107102074
3,3-dimethyl-2-[(4-propylphenoxy)methyl]butane-1-sulfonamide
CID 65015481
2-[(4-cyanophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 65013280
(2S)-3-methyl-1-(4-methylphenoxy)butan-2-amine
CID 39109844
3-methyl-2-[(4-propylphenoxy)methyl]butane-1-sulfonyl chloride
CID 65012527
1-methyl-4-[(2S)-2,4,4-trimethylpentoxy]benzene
CID 90455432
3-methyl-4-(4-methylphenoxy)butane-2-sulfonic acid
CID 142364176

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(4-methylphenoxy)methyl]butane-1-sulfonyl chloride?
The IUPAC name of 3,3-dimethyl-2-[(4-methylphenoxy)methyl]butane-1-sulfonyl chloride (CID 65015545) is 3,3-dimethyl-2-[(4-methylphenoxy)methyl]butane-1-sulfonyl chloride.
What is the SMILES notation for 3,3-dimethyl-2-[(4-methylphenoxy)methyl]butane-1-sulfonyl chloride?
The canonical SMILES for 3,3-dimethyl-2-[(4-methylphenoxy)methyl]butane-1-sulfonyl chloride is Cc1ccc(OCC(CS(=O)(=O)Cl)C(C)(C)C)cc1.
What is the InChIKey of 3,3-dimethyl-2-[(4-methylphenoxy)methyl]butane-1-sulfonyl chloride?
The InChIKey is MNJUBFDGSCRRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO3S/c1-11-5-7-13(8-6-11)18-9-12(14(2,3)4)10-19(15,16)17/h5-8,12H,9-10H2,1-4H3.
What are the key properties of 3,3-dimethyl-2-[(4-methylphenoxy)methyl]butane-1-sulfonyl chloride?
3,3-dimethyl-2-[(4-methylphenoxy)methyl]butane-1-sulfonyl chloride has a molecular weight of 304.84 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(4-methylphenoxy)methyl]butane-1-sulfonyl chloride is sourced from PubChem (CID 65015545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).