3-methoxypropyl 3-(4-chlorosulfonylphenyl)propanoate

C13H17ClO5S — CID 65397522

IUPAC3-methoxypropyl 3-(4-chlorosulfonylphenyl)propanoate
SMILESCOCCCOC(=O)CCc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C13H17ClO5S/c1-18-9-2-10-19-13(15)8-5-11-3-6-12(7-4-11)20(14,16)17/h3-4,6-7H,2,5,8-10H2,1H3
InChIKeyZQXRDFOVFGDVIY-UHFFFAOYSA-N
MW320.79 g/mol
LogP2.13
Rot. Bonds8

About 3-methoxypropyl 3-(4-chlorosulfonylphenyl)propanoate

3-methoxypropyl 3-(4-chlorosulfonylphenyl)propanoate (PubChem CID 65397522) has the molecular formula C13H17ClO5S and a molecular weight of 320.79 g/mol. Its IUPAC name is 3-methoxypropyl 3-(4-chlorosulfonylphenyl)propanoate.

Molecular Properties

Compound Name3-methoxypropyl 3-(4-chlorosulfonylphenyl)propanoate
PubChem CID65397522
Molecular FormulaC13H17ClO5S
Molecular Weight320.79 g/mol
Exact Mass320.05
IUPAC Name3-methoxypropyl 3-(4-chlorosulfonylphenyl)propanoate
SMILESCOCCCOC(=O)CCc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C13H17ClO5S/c1-18-9-2-10-19-13(15)8-5-11-3-6-12(7-4-11)20(14,16)17/h3-4,6-7H,2,5,8-10H2,1H3
InChIKeyZQXRDFOVFGDVIY-UHFFFAOYSA-N
XLogP2.13
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.79
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxyethoxy)propyl 3-(4-aminophenyl)propanoate
CID 103403075
butyl 3-(4-sulfamoylphenyl)propanoate
CID 35588023
2-(4-chlorosulfonylphenyl)ethyl acetate
CID 84710851
cyclopentylmethyl 3-(4-chlorosulfonylphenyl)propanoate
CID 66323165
butan-2-yl 3-(4-chlorosulfonylphenyl)propanoate
CID 65396929
4-[4-(2-methoxyethyl)phenoxy]benzenesulfonyl chloride
CID 43110134
butyl 3-(4-chlorophenyl)propanoate
CID 24808099
3-ethylsulfonylpropyl 3-(4-aminophenyl)propanoate
CID 65095377
pentan-2-yl 3-(4-chlorosulfonylphenyl)propanoate
CID 102988359
2-(2-methoxyethoxy)ethyl 3-phenylpropanoate
CID 70881793
3-methoxypropyl 5-chlorosulfonyl-2-methoxybenzoate
CID 65397137
2-phenylethyl 4-methoxybutanoate
CID 78885647

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl 3-(4-chlorosulfonylphenyl)propanoate?
The IUPAC name of 3-methoxypropyl 3-(4-chlorosulfonylphenyl)propanoate (CID 65397522) is 3-methoxypropyl 3-(4-chlorosulfonylphenyl)propanoate.
What is the SMILES notation for 3-methoxypropyl 3-(4-chlorosulfonylphenyl)propanoate?
The canonical SMILES for 3-methoxypropyl 3-(4-chlorosulfonylphenyl)propanoate is COCCCOC(=O)CCc1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of 3-methoxypropyl 3-(4-chlorosulfonylphenyl)propanoate?
The InChIKey is ZQXRDFOVFGDVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO5S/c1-18-9-2-10-19-13(15)8-5-11-3-6-12(7-4-11)20(14,16)17/h3-4,6-7H,2,5,8-10H2,1H3.
What are the key properties of 3-methoxypropyl 3-(4-chlorosulfonylphenyl)propanoate?
3-methoxypropyl 3-(4-chlorosulfonylphenyl)propanoate has a molecular weight of 320.79 g/mol, XLogP of 2.13, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl 3-(4-chlorosulfonylphenyl)propanoate is sourced from PubChem (CID 65397522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).