4-[3-(2-methylpropoxy)propoxy]benzenesulfonyl chloride

C13H19ClO4S — CID 90949891

IUPAC4-[3-(2-methylpropoxy)propoxy]benzenesulfonyl chloride
SMILESCC(C)COCCCOc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C13H19ClO4S/c1-11(2)10-17-8-3-9-18-12-4-6-13(7-5-12)19(14,15)16/h4-7,11H,3,8-10H2,1-2H3
InChIKeyIMNZRDLTFAUIJP-UHFFFAOYSA-N
MW306.81 g/mol
LogP3.06
Rot. Bonds8

About 4-[3-(2-methylpropoxy)propoxy]benzenesulfonyl chloride

4-[3-(2-methylpropoxy)propoxy]benzenesulfonyl chloride (PubChem CID 90949891) has the molecular formula C13H19ClO4S and a molecular weight of 306.81 g/mol. Its IUPAC name is 4-[3-(2-methylpropoxy)propoxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-[3-(2-methylpropoxy)propoxy]benzenesulfonyl chloride
PubChem CID90949891
Molecular FormulaC13H19ClO4S
Molecular Weight306.81 g/mol
Exact Mass306.07
IUPAC Name4-[3-(2-methylpropoxy)propoxy]benzenesulfonyl chloride
SMILESCC(C)COCCCOc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C13H19ClO4S/c1-11(2)10-17-8-3-9-18-12-4-6-13(7-5-12)19(14,15)16/h4-7,11H,3,8-10H2,1-2H3
InChIKeyIMNZRDLTFAUIJP-UHFFFAOYSA-N
XLogP3.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.81
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-(2-methylpropoxy)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

4-(2-propan-2-ylsulfonylethoxy)benzenesulfonyl chloride
CID 98644091
4-(2-propoxyethoxy)benzenesulfonyl chloride
CID 87522161
4-[3-(dimethylamino)propoxy]benzenesulfonyl chloride;hydrochloride
CID 87727140
1-(2-methylpropoxy)-4-[4-(2-methylpropoxy)phenyl]sulfonylbenzene
CID 22131571
4-[(2S)-butan-2-yl]oxybenzenesulfonyl chloride
CID 98235111
2-methyl-1-[3-(2-methylpropoxy)propoxy]propane
CID 22020669
2-chloro-N-[3-(2-methylpropoxy)propyl]pyridine-4-sulfonamide
CID 61247710
4-(4-propan-2-yloxyphenoxy)benzenesulfonyl chloride
CID 16740705
1-[2-(2-methylpropoxy)ethoxy]-4-(2-methylpropyl)benzene
CID 134169966
4-[4-[3-[4-(4-propan-2-yloxyphenyl)sulfonylphenoxy]propoxy]phenyl]sulfonylphenol
CID 66718430
4-(3-cyano-3-methylbutoxy)benzenesulfonyl chloride
CID 82917850
4-but-2-ynoxybenzenesulfonyl chloride
CID 11195928

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methylpropoxy)propoxy]benzenesulfonyl chloride?
The IUPAC name of 4-[3-(2-methylpropoxy)propoxy]benzenesulfonyl chloride (CID 90949891) is 4-[3-(2-methylpropoxy)propoxy]benzenesulfonyl chloride.
What is the SMILES notation for 4-[3-(2-methylpropoxy)propoxy]benzenesulfonyl chloride?
The canonical SMILES for 4-[3-(2-methylpropoxy)propoxy]benzenesulfonyl chloride is CC(C)COCCCOc1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of 4-[3-(2-methylpropoxy)propoxy]benzenesulfonyl chloride?
The InChIKey is IMNZRDLTFAUIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO4S/c1-11(2)10-17-8-3-9-18-12-4-6-13(7-5-12)19(14,15)16/h4-7,11H,3,8-10H2,1-2H3.
What are the key properties of 4-[3-(2-methylpropoxy)propoxy]benzenesulfonyl chloride?
4-[3-(2-methylpropoxy)propoxy]benzenesulfonyl chloride has a molecular weight of 306.81 g/mol, XLogP of 3.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methylpropoxy)propoxy]benzenesulfonyl chloride is sourced from PubChem (CID 90949891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).