1-[3-(4-hydroxyphenyl)sulfonylpropoxy]propyl 2-methylprop-2-enoate

C16H22O6S — CID 19745482

IUPAC1-[3-(4-hydroxyphenyl)sulfonylpropoxy]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC)OCCCS(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C16H22O6S/c1-4-15(22-16(18)12(2)3)21-10-5-11-23(19,20)14-8-6-13(17)7-9-14/h6-9,15,17H,2,4-5,10-11H2,1,3H3
InChIKeyGMSKEGBXIPJMNS-UHFFFAOYSA-N
MW342.41 g/mol
LogP2.43
Rot. Bonds9

About 1-[3-(4-hydroxyphenyl)sulfonylpropoxy]propyl 2-methylprop-2-enoate

1-[3-(4-hydroxyphenyl)sulfonylpropoxy]propyl 2-methylprop-2-enoate (PubChem CID 19745482) has the molecular formula C16H22O6S and a molecular weight of 342.41 g/mol. Its IUPAC name is 1-[3-(4-hydroxyphenyl)sulfonylpropoxy]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-[3-(4-hydroxyphenyl)sulfonylpropoxy]propyl 2-methylprop-2-enoate
PubChem CID19745482
Molecular FormulaC16H22O6S
Molecular Weight342.41 g/mol
Exact Mass342.11
IUPAC Name1-[3-(4-hydroxyphenyl)sulfonylpropoxy]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC)OCCCS(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C16H22O6S/c1-4-15(22-16(18)12(2)3)21-10-5-11-23(19,20)14-8-6-13(17)7-9-14/h6-9,15,17H,2,4-5,10-11H2,1,3H3
InChIKeyGMSKEGBXIPJMNS-UHFFFAOYSA-N
XLogP2.43
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

8-(4-hydroxyphenyl)sulfonyloctyl 2-methylprop-2-enoate
CID 19745508
1-(3-hydroxypropoxy)propyl 2-methylprop-2-enoate
CID 88728076
4-pentylsulfonylphenol
CID 67000666
1-decoxypropyl 4-hydroxybenzoate
CID 175044009
methyl 4-(4-hydroxyphenyl)sulfonylbutanoate
CID 170957892
4-(4-hydroxyphenyl)sulfonylbutyl prop-2-enoate
CID 19745504
6-(4-hydroxy-3-propan-2-ylphenyl)sulfonylhexyl 2-methylprop-2-enoate
CID 19745505
8-(4-hydroxy-3-methylphenyl)sulfonyloctyl 2-methylprop-2-enoate
CID 19745500
4-[2-[2-(4-hydroxyphenyl)sulfonylbutoxy]ethylsulfonyl]phenol
CID 174715245
1-(3-hydroxypropoxy)propyl 2-chloroprop-2-enoate
CID 88836592
4-[2-[2-(4-hydroxyphenyl)sulfonylethoxymethoxy]ethylsulfonyl]phenol
CID 174715244
4-[2-(3-methylbut-3-enoxy)ethylsulfonyl]benzoic acid
CID 114471007

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-hydroxyphenyl)sulfonylpropoxy]propyl 2-methylprop-2-enoate?
The IUPAC name of 1-[3-(4-hydroxyphenyl)sulfonylpropoxy]propyl 2-methylprop-2-enoate (CID 19745482) is 1-[3-(4-hydroxyphenyl)sulfonylpropoxy]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-[3-(4-hydroxyphenyl)sulfonylpropoxy]propyl 2-methylprop-2-enoate?
The canonical SMILES for 1-[3-(4-hydroxyphenyl)sulfonylpropoxy]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CC)OCCCS(=O)(=O)c1ccc(O)cc1.
What is the InChIKey of 1-[3-(4-hydroxyphenyl)sulfonylpropoxy]propyl 2-methylprop-2-enoate?
The InChIKey is GMSKEGBXIPJMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6S/c1-4-15(22-16(18)12(2)3)21-10-5-11-23(19,20)14-8-6-13(17)7-9-14/h6-9,15,17H,2,4-5,10-11H2,1,3H3.
What are the key properties of 1-[3-(4-hydroxyphenyl)sulfonylpropoxy]propyl 2-methylprop-2-enoate?
1-[3-(4-hydroxyphenyl)sulfonylpropoxy]propyl 2-methylprop-2-enoate has a molecular weight of 342.41 g/mol, XLogP of 2.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-hydroxyphenyl)sulfonylpropoxy]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 19745482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).