3-(4-hydroxy-3-propan-2-ylphenyl)sulfonylpropyl prop-2-enoate

C15H20O5S — CID 19745480

IUPAC3-(4-hydroxy-3-propan-2-ylphenyl)sulfonylpropyl prop-2-enoate
SMILESC=CC(=O)OCCCS(=O)(=O)c1ccc(O)c(C(C)C)c1
InChIInChI=1S/C15H20O5S/c1-4-15(17)20-8-5-9-21(18,19)12-6-7-14(16)13(10-12)11(2)3/h4,6-7,10-11,16H,1,5,8-9H2,2-3H3
InChIKeyQQQUIGASXUOTQB-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.41
Rot. Bonds7

About 3-(4-hydroxy-3-propan-2-ylphenyl)sulfonylpropyl prop-2-enoate

3-(4-hydroxy-3-propan-2-ylphenyl)sulfonylpropyl prop-2-enoate (PubChem CID 19745480) has the molecular formula C15H20O5S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-(4-hydroxy-3-propan-2-ylphenyl)sulfonylpropyl prop-2-enoate.

Molecular Properties

Compound Name3-(4-hydroxy-3-propan-2-ylphenyl)sulfonylpropyl prop-2-enoate
PubChem CID19745480
Molecular FormulaC15H20O5S
Molecular Weight312.39 g/mol
Exact Mass312.10
IUPAC Name3-(4-hydroxy-3-propan-2-ylphenyl)sulfonylpropyl prop-2-enoate
SMILESC=CC(=O)OCCCS(=O)(=O)c1ccc(O)c(C(C)C)c1
InChIInChI=1S/C15H20O5S/c1-4-15(17)20-8-5-9-21(18,19)12-6-7-14(16)13(10-12)11(2)3/h4,6-7,10-11,16H,1,5,8-9H2,2-3H3
InChIKeyQQQUIGASXUOTQB-UHFFFAOYSA-N
XLogP2.41
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-(4-hydroxyphenyl)sulfonylbutyl prop-2-enoate
CID 19745504
6-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]sulfonylhexyl prop-2-enoate
CID 54239095
potassium 3-prop-2-enoyloxypropane-1-sulfonate
CID 23663682
3-(trimethyl-λ4-sulfanyl)propyl prop-2-enoate
CID 150380231
3-benzhydrylsulfonylpropyl prop-2-enoate
CID 175221844
2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylethyl prop-2-enoate
CID 19020072
8-(4-hydroxy-3-methylphenyl)sulfonyloctyl 2-methylprop-2-enoate
CID 19745500
potassium 3-prop-2-enoyloxypropane-1-sulfonic acid
CID 22045911
2-(2-propan-2-ylphenyl)ethyl prop-2-enoate
CID 91061746
4-methylbenzenesulfonate;3-prop-2-enoyloxypropylazanium
CID 89405907
6-(2,4-dibromo-6-propan-2-ylphenoxy)hexyl prop-2-enoate;methane
CID 159063312
[4-(6-prop-2-enoyloxyhexylsulfonyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 59281735

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3-propan-2-ylphenyl)sulfonylpropyl prop-2-enoate?
The IUPAC name of 3-(4-hydroxy-3-propan-2-ylphenyl)sulfonylpropyl prop-2-enoate (CID 19745480) is 3-(4-hydroxy-3-propan-2-ylphenyl)sulfonylpropyl prop-2-enoate.
What is the SMILES notation for 3-(4-hydroxy-3-propan-2-ylphenyl)sulfonylpropyl prop-2-enoate?
The canonical SMILES for 3-(4-hydroxy-3-propan-2-ylphenyl)sulfonylpropyl prop-2-enoate is C=CC(=O)OCCCS(=O)(=O)c1ccc(O)c(C(C)C)c1.
What is the InChIKey of 3-(4-hydroxy-3-propan-2-ylphenyl)sulfonylpropyl prop-2-enoate?
The InChIKey is QQQUIGASXUOTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5S/c1-4-15(17)20-8-5-9-21(18,19)12-6-7-14(16)13(10-12)11(2)3/h4,6-7,10-11,16H,1,5,8-9H2,2-3H3.
What are the key properties of 3-(4-hydroxy-3-propan-2-ylphenyl)sulfonylpropyl prop-2-enoate?
3-(4-hydroxy-3-propan-2-ylphenyl)sulfonylpropyl prop-2-enoate has a molecular weight of 312.39 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3-propan-2-ylphenyl)sulfonylpropyl prop-2-enoate is sourced from PubChem (CID 19745480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).