2-(3-chloro-3-oxopropoxy)ethyl 4-methylbenzenesulfonate

C12H15ClO5S — CID 156788750

IUPAC2-(3-chloro-3-oxopropoxy)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCC(=O)Cl)cc1
InChIInChI=1S/C12H15ClO5S/c1-10-2-4-11(5-3-10)19(15,16)18-9-8-17-7-6-12(13)14/h2-5H,6-9H2,1H3
InChIKeyITWUIENPJHGEOI-UHFFFAOYSA-N
MW306.77 g/mol
LogP1.87
Rot. Bonds8

About 2-(3-chloro-3-oxopropoxy)ethyl 4-methylbenzenesulfonate

2-(3-chloro-3-oxopropoxy)ethyl 4-methylbenzenesulfonate (PubChem CID 156788750) has the molecular formula C12H15ClO5S and a molecular weight of 306.77 g/mol. Its IUPAC name is 2-(3-chloro-3-oxopropoxy)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(3-chloro-3-oxopropoxy)ethyl 4-methylbenzenesulfonate
PubChem CID156788750
Molecular FormulaC12H15ClO5S
Molecular Weight306.77 g/mol
Exact Mass306.03
IUPAC Name2-(3-chloro-3-oxopropoxy)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCC(=O)Cl)cc1
InChIInChI=1S/C12H15ClO5S/c1-10-2-4-11(5-3-10)19(15,16)18-9-8-17-7-6-12(13)14/h2-5H,6-9H2,1H3
InChIKeyITWUIENPJHGEOI-UHFFFAOYSA-N
XLogP1.87
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-(3-chloro-3-oxopropoxy)ethyl 4-methylbenzenesulfonate 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-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoic acid
CID 164864429
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 123132120
2-(2-hydroxyethoxy)ethanol;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate
CID 159030358
2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 161353449
2-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 170395974
2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate;molecular nitrogen
CID 171517527
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethylamino]ethoxy]ethyl 4-methylbenzenesulfonate
CID 15760434
2-[2-[2-(4-methylphenyl)sulfonylethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 3123163
2-(3-hydroxy-3-methylbutoxy)ethyl 4-methylbenzenesulfonate
CID 86645449
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
dichloromethane;2-(2-hydroxyethoxy)ethanol;4-methylbenzenesulfonyl chloride;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate
CID 158737898

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-3-oxopropoxy)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(3-chloro-3-oxopropoxy)ethyl 4-methylbenzenesulfonate (CID 156788750) is 2-(3-chloro-3-oxopropoxy)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(3-chloro-3-oxopropoxy)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(3-chloro-3-oxopropoxy)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOCCC(=O)Cl)cc1.
What is the InChIKey of 2-(3-chloro-3-oxopropoxy)ethyl 4-methylbenzenesulfonate?
The InChIKey is ITWUIENPJHGEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO5S/c1-10-2-4-11(5-3-10)19(15,16)18-9-8-17-7-6-12(13)14/h2-5H,6-9H2,1H3.
What are the key properties of 2-(3-chloro-3-oxopropoxy)ethyl 4-methylbenzenesulfonate?
2-(3-chloro-3-oxopropoxy)ethyl 4-methylbenzenesulfonate has a molecular weight of 306.77 g/mol, XLogP of 1.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-3-oxopropoxy)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 156788750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).