2-[2-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]propyl prop-2-enoate

C19H28O7S — CID 175182985

IUPAC2-[2-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]propyl prop-2-enoate
SMILESC=CC(=O)OCC(C)OCC(C)OCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H28O7S/c1-5-19(20)25-14-17(4)24-13-16(3)23-11-6-12-26-27(21,22)18-9-7-15(2)8-10-18/h5,7-10,16-17H,1,6,11-14H2,2-4H3
InChIKeyYZUAGGANGHHNEG-UHFFFAOYSA-N
MW400.49 g/mol
LogP2.63
Rot. Bonds13

About 2-[2-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]propyl prop-2-enoate

2-[2-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]propyl prop-2-enoate (PubChem CID 175182985) has the molecular formula C19H28O7S and a molecular weight of 400.49 g/mol. Its IUPAC name is 2-[2-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]propyl prop-2-enoate.

Molecular Properties

Compound Name2-[2-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]propyl prop-2-enoate
PubChem CID175182985
Molecular FormulaC19H28O7S
Molecular Weight400.49 g/mol
Exact Mass400.16
IUPAC Name2-[2-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]propyl prop-2-enoate
SMILESC=CC(=O)OCC(C)OCC(C)OCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H28O7S/c1-5-19(20)25-14-17(4)24-13-16(3)23-11-6-12-26-27(21,22)18-9-7-15(2)8-10-18/h5,7-10,16-17H,1,6,11-14H2,2-4H3
InChIKeyYZUAGGANGHHNEG-UHFFFAOYSA-N
XLogP2.63
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-butoxypropyl] 4-methylbenzenesulfonate
CID 54364597
3-propan-2-yloxypropyl 4-methylbenzenesulfonate
CID 87407021
2-prop-2-enoxypropyl 4-methylbenzenesulfonate
CID 130148646
1-[1-[1-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 175190868
6-pentoxyheptyl 4-methylbenzenesulfonate
CID 23366377
2-hydroxyethyl 2-methylprop-2-enoate;2-(4-methylphenyl)sulfonyloxyethyl prop-2-enoate
CID 86759870
4-aminopentyl 4-methylbenzenesulfonate
CID 139903943
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl prop-2-enoate
CID 139889526
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl prop-2-enoate
CID 121420632
(4-methylphenyl)sulfonyl prop-2-enoate
CID 54186865
6-ethenoxyhexyl 4-methylbenzenesulfonate
CID 87605093

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]propyl prop-2-enoate?
The IUPAC name of 2-[2-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]propyl prop-2-enoate (CID 175182985) is 2-[2-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]propyl prop-2-enoate.
What is the SMILES notation for 2-[2-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]propyl prop-2-enoate?
The canonical SMILES for 2-[2-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]propyl prop-2-enoate is C=CC(=O)OCC(C)OCC(C)OCCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[2-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]propyl prop-2-enoate?
The InChIKey is YZUAGGANGHHNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O7S/c1-5-19(20)25-14-17(4)24-13-16(3)23-11-6-12-26-27(21,22)18-9-7-15(2)8-10-18/h5,7-10,16-17H,1,6,11-14H2,2-4H3.
What are the key properties of 2-[2-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]propyl prop-2-enoate?
2-[2-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]propyl prop-2-enoate has a molecular weight of 400.49 g/mol, XLogP of 2.63, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]propyl prop-2-enoate is sourced from PubChem (CID 175182985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).