2,2-dimethyl-3-(3-propan-2-ylphenoxy)propane-1-sulfonyl chloride

C14H21ClO3S — CID 64999649

IUPAC2,2-dimethyl-3-(3-propan-2-ylphenoxy)propane-1-sulfonyl chloride
SMILESCC(C)c1cccc(OCC(C)(C)CS(=O)(=O)Cl)c1
InChIInChI=1S/C14H21ClO3S/c1-11(2)12-6-5-7-13(8-12)18-9-14(3,4)10-19(15,16)17/h5-8,11H,9-10H2,1-4H3
InChIKeyIJUKZAMQUCKFKG-UHFFFAOYSA-N
MW304.84 g/mol
LogP3.78
Rot. Bonds6

About 2,2-dimethyl-3-(3-propan-2-ylphenoxy)propane-1-sulfonyl chloride

2,2-dimethyl-3-(3-propan-2-ylphenoxy)propane-1-sulfonyl chloride (PubChem CID 64999649) has the molecular formula C14H21ClO3S and a molecular weight of 304.84 g/mol. Its IUPAC name is 2,2-dimethyl-3-(3-propan-2-ylphenoxy)propane-1-sulfonyl chloride.

Molecular Properties

Compound Name2,2-dimethyl-3-(3-propan-2-ylphenoxy)propane-1-sulfonyl chloride
PubChem CID64999649
Molecular FormulaC14H21ClO3S
Molecular Weight304.84 g/mol
Exact Mass304.09
IUPAC Name2,2-dimethyl-3-(3-propan-2-ylphenoxy)propane-1-sulfonyl chloride
SMILESCC(C)c1cccc(OCC(C)(C)CS(=O)(=O)Cl)c1
InChIInChI=1S/C14H21ClO3S/c1-11(2)12-6-5-7-13(8-12)18-9-14(3,4)10-19(15,16)17/h5-8,11H,9-10H2,1-4H3
InChIKeyIJUKZAMQUCKFKG-UHFFFAOYSA-N
XLogP3.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.84
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,2-dimethyl-3-(3-propan-2-ylphenoxy)propane-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

3-(3,5-dimethylphenoxy)-2,2-dimethylpropane-1-sulfonyl chloride
CID 64999349
3-(3-bromo-4-fluorophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride
CID 83233942
1-propan-2-yl-3-[3-(3-propan-2-ylphenoxy)propoxy]benzene
CID 2426201
1,3-di(propan-2-yl)benzene;sulfuryl dichloride
CID 174899363
1-(2-methylpropoxy)-3-propan-2-ylbenzene
CID 23399142
3-(3-bromophenoxy)-2,2-dimethylpropane-1-sulfonamide
CID 64999626
2-(ethylamino)-2-methyl-3-(3-propan-2-ylphenoxy)propan-1-ol
CID 64802859
ethane;1-(2-methylpropoxy)-3-propan-2-ylbenzene
CID 142361256
tert-butyl-[2-(3-propan-2-ylphenoxy)ethyl]azanium
CID 2263110
2-(3-propan-2-ylphenoxy)ethanethiol
CID 21131503
1-(3-propan-2-ylphenoxy)butan-2-amine
CID 62039542
4-(3-propan-2-ylphenoxy)butanoyl chloride
CID 82041570

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(3-propan-2-ylphenoxy)propane-1-sulfonyl chloride?
The IUPAC name of 2,2-dimethyl-3-(3-propan-2-ylphenoxy)propane-1-sulfonyl chloride (CID 64999649) is 2,2-dimethyl-3-(3-propan-2-ylphenoxy)propane-1-sulfonyl chloride.
What is the SMILES notation for 2,2-dimethyl-3-(3-propan-2-ylphenoxy)propane-1-sulfonyl chloride?
The canonical SMILES for 2,2-dimethyl-3-(3-propan-2-ylphenoxy)propane-1-sulfonyl chloride is CC(C)c1cccc(OCC(C)(C)CS(=O)(=O)Cl)c1.
What is the InChIKey of 2,2-dimethyl-3-(3-propan-2-ylphenoxy)propane-1-sulfonyl chloride?
The InChIKey is IJUKZAMQUCKFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO3S/c1-11(2)12-6-5-7-13(8-12)18-9-14(3,4)10-19(15,16)17/h5-8,11H,9-10H2,1-4H3.
What are the key properties of 2,2-dimethyl-3-(3-propan-2-ylphenoxy)propane-1-sulfonyl chloride?
2,2-dimethyl-3-(3-propan-2-ylphenoxy)propane-1-sulfonyl chloride has a molecular weight of 304.84 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(3-propan-2-ylphenoxy)propane-1-sulfonyl chloride is sourced from PubChem (CID 64999649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).