2-[2-[2-[4-methyl-5-(4-methylphenyl)sulfonylpentoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate

C23H36O7S — CID 172829854

IUPAC2-[2-[2-[4-methyl-5-(4-methylphenyl)sulfonylpentoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOCCOCCOCCCC(C)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H36O7S/c1-19(2)23(24)30-17-16-29-15-14-28-13-12-27-11-5-6-21(4)18-31(25,26)22-9-7-20(3)8-10-22/h7-10,21H,1,5-6,11-18H2,2-4H3
InChIKeyVJEOONZAXCLVFB-UHFFFAOYSA-N
MW456.60 g/mol
LogP3.35
Rot. Bonds17

About 2-[2-[2-[4-methyl-5-(4-methylphenyl)sulfonylpentoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate

2-[2-[2-[4-methyl-5-(4-methylphenyl)sulfonylpentoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate (PubChem CID 172829854) has the molecular formula C23H36O7S and a molecular weight of 456.60 g/mol. Its IUPAC name is 2-[2-[2-[4-methyl-5-(4-methylphenyl)sulfonylpentoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-[2-[4-methyl-5-(4-methylphenyl)sulfonylpentoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
PubChem CID172829854
Molecular FormulaC23H36O7S
Molecular Weight456.60 g/mol
Exact Mass456.22
IUPAC Name2-[2-[2-[4-methyl-5-(4-methylphenyl)sulfonylpentoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOCCOCCOCCCC(C)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H36O7S/c1-19(2)23(24)30-17-16-29-15-14-28-13-12-27-11-5-6-21(4)18-31(25,26)22-9-7-20(3)8-10-22/h7-10,21H,1,5-6,11-18H2,2-4H3
InChIKeyVJEOONZAXCLVFB-UHFFFAOYSA-N
XLogP3.35
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.60
LogP ≤ 53.35
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'}

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Related Compounds

2-[2-[2-[2-[2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoyloxy]ethoxy]ethoxy]ethoxy]ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate
CID 118650308
10-(2-methylprop-2-enoyloxy)decyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate
CID 150357429
2-(2-ethoxyethoxy)ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate
CID 118650319
dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-propan-2-ylazanium;4-methylbenzenesulfonate
CID 139767856
2-[4-[2-[4-[(2R)-2-methylbutyl]sulfonylphenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 54075363
2-[3-methyl-4-[2-(2-methylprop-2-enoyloxy)ethoxy]butoxy]ethyl 2-methylprop-2-enoate
CID 87574395
2-[2-[2-[2-(4-methylphenyl)sulfonyloxyprop-2-enoyloxy]ethoxy]ethoxy]ethyl 2-(4-methylphenyl)sulfonyloxyprop-2-enoate
CID 122677510
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 7979
2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 18762112
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 139628547
methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylmethyl]but-3-enoate
CID 157254302
2-[4-[(E)-2-[4-(2-methylbutylsulfonyl)phenyl]ethenyl]phenyl]sulfanylethyl 2-methylprop-2-enoate
CID 19020026

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-methyl-5-(4-methylphenyl)sulfonylpentoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-[2-[4-methyl-5-(4-methylphenyl)sulfonylpentoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate (CID 172829854) is 2-[2-[2-[4-methyl-5-(4-methylphenyl)sulfonylpentoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-[2-[4-methyl-5-(4-methylphenyl)sulfonylpentoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-[2-[4-methyl-5-(4-methylphenyl)sulfonylpentoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOCCOCCOCCCC(C)CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[2-[2-[4-methyl-5-(4-methylphenyl)sulfonylpentoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate?
The InChIKey is VJEOONZAXCLVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O7S/c1-19(2)23(24)30-17-16-29-15-14-28-13-12-27-11-5-6-21(4)18-31(25,26)22-9-7-20(3)8-10-22/h7-10,21H,1,5-6,11-18H2,2-4H3.
What are the key properties of 2-[2-[2-[4-methyl-5-(4-methylphenyl)sulfonylpentoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate?
2-[2-[2-[4-methyl-5-(4-methylphenyl)sulfonylpentoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 456.60 g/mol, XLogP of 3.35, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-methyl-5-(4-methylphenyl)sulfonylpentoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 172829854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).