3,3-dimethyl-2-[(2-propan-2-ylphenoxy)methyl]butane-1-sulfonyl chloride

C16H25ClO3S — CID 65015059

IUPAC3,3-dimethyl-2-[(2-propan-2-ylphenoxy)methyl]butane-1-sulfonyl chloride
SMILESCC(C)c1ccccc1OCC(CS(=O)(=O)Cl)C(C)(C)C
InChIInChI=1S/C16H25ClO3S/c1-12(2)14-8-6-7-9-15(14)20-10-13(16(3,4)5)11-21(17,18)19/h6-9,12-13H,10-11H2,1-5H3
InChIKeySKKIEIDVXXVOGV-UHFFFAOYSA-N
MW332.89 g/mol
LogP4.42
Rot. Bonds6

About 3,3-dimethyl-2-[(2-propan-2-ylphenoxy)methyl]butane-1-sulfonyl chloride

3,3-dimethyl-2-[(2-propan-2-ylphenoxy)methyl]butane-1-sulfonyl chloride (PubChem CID 65015059) has the molecular formula C16H25ClO3S and a molecular weight of 332.89 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(2-propan-2-ylphenoxy)methyl]butane-1-sulfonyl chloride.

Molecular Properties

Compound Name3,3-dimethyl-2-[(2-propan-2-ylphenoxy)methyl]butane-1-sulfonyl chloride
PubChem CID65015059
Molecular FormulaC16H25ClO3S
Molecular Weight332.89 g/mol
Exact Mass332.12
IUPAC Name3,3-dimethyl-2-[(2-propan-2-ylphenoxy)methyl]butane-1-sulfonyl chloride
SMILESCC(C)c1ccccc1OCC(CS(=O)(=O)Cl)C(C)(C)C
InChIInChI=1S/C16H25ClO3S/c1-12(2)14-8-6-7-9-15(14)20-10-13(16(3,4)5)11-21(17,18)19/h6-9,12-13H,10-11H2,1-5H3
InChIKeySKKIEIDVXXVOGV-UHFFFAOYSA-N
XLogP4.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.89
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,3-dimethyl-2-[(2-propan-2-ylphenoxy)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-sulfonyl chloride
CID 65015545
2-[(2-ethylphenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide
CID 65015190
1-(2-methylpropoxy)-2-propan-2-ylbenzene
CID 58901647
(2R)-1-(2-propan-2-ylphenoxy)propan-2-amine
CID 30814005
2-[(5-bromo-2,3-difluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride
CID 107102074
2-[(2-bromophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 65013184
2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride
CID 65015399
2-[(4-chloro-3-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride
CID 82726566
3-methyl-4-(2-propan-2-ylphenoxy)butanoic acid
CID 112508341
2,2-dimethyl-3-(2-propan-2-ylphenoxy)propanoic acid
CID 20986649
4-[2-methyl-3-(2-propan-2-ylphenoxy)propyl]benzenesulfonic acid
CID 172839423

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(2-propan-2-ylphenoxy)methyl]butane-1-sulfonyl chloride?
The IUPAC name of 3,3-dimethyl-2-[(2-propan-2-ylphenoxy)methyl]butane-1-sulfonyl chloride (CID 65015059) is 3,3-dimethyl-2-[(2-propan-2-ylphenoxy)methyl]butane-1-sulfonyl chloride.
What is the SMILES notation for 3,3-dimethyl-2-[(2-propan-2-ylphenoxy)methyl]butane-1-sulfonyl chloride?
The canonical SMILES for 3,3-dimethyl-2-[(2-propan-2-ylphenoxy)methyl]butane-1-sulfonyl chloride is CC(C)c1ccccc1OCC(CS(=O)(=O)Cl)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-[(2-propan-2-ylphenoxy)methyl]butane-1-sulfonyl chloride?
The InChIKey is SKKIEIDVXXVOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClO3S/c1-12(2)14-8-6-7-9-15(14)20-10-13(16(3,4)5)11-21(17,18)19/h6-9,12-13H,10-11H2,1-5H3.
What are the key properties of 3,3-dimethyl-2-[(2-propan-2-ylphenoxy)methyl]butane-1-sulfonyl chloride?
3,3-dimethyl-2-[(2-propan-2-ylphenoxy)methyl]butane-1-sulfonyl chloride has a molecular weight of 332.89 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(2-propan-2-ylphenoxy)methyl]butane-1-sulfonyl chloride is sourced from PubChem (CID 65015059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).