2-(2-prop-1-enylphenoxy)but-3-enyl 4-methylbenzenesulfonate

C20H22O4S — CID 72830032

IUPAC2-(2-prop-1-enylphenoxy)but-3-enyl 4-methylbenzenesulfonate
SMILESC=CC(COS(=O)(=O)c1ccc(C)cc1)Oc1ccccc1C=CC
InChIInChI=1S/C20H22O4S/c1-4-8-17-9-6-7-10-20(17)24-18(5-2)15-23-25(21,22)19-13-11-16(3)12-14-19/h4-14,18H,2,15H2,1,3H3
InChIKeyZHRRSJREQWQCPI-UHFFFAOYSA-N
MW358.46 g/mol
LogP4.37
Rot. Bonds8

About 2-(2-prop-1-enylphenoxy)but-3-enyl 4-methylbenzenesulfonate

2-(2-prop-1-enylphenoxy)but-3-enyl 4-methylbenzenesulfonate (PubChem CID 72830032) has the molecular formula C20H22O4S and a molecular weight of 358.46 g/mol. Its IUPAC name is 2-(2-prop-1-enylphenoxy)but-3-enyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(2-prop-1-enylphenoxy)but-3-enyl 4-methylbenzenesulfonate
PubChem CID72830032
Molecular FormulaC20H22O4S
Molecular Weight358.46 g/mol
Exact Mass358.12
IUPAC Name2-(2-prop-1-enylphenoxy)but-3-enyl 4-methylbenzenesulfonate
SMILESC=CC(COS(=O)(=O)c1ccc(C)cc1)Oc1ccccc1C=CC
InChIInChI=1S/C20H22O4S/c1-4-8-17-9-6-7-10-20(17)24-18(5-2)15-23-25(21,22)19-13-11-16(3)12-14-19/h4-14,18H,2,15H2,1,3H3
InChIKeyZHRRSJREQWQCPI-UHFFFAOYSA-N
XLogP4.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethenylnaphthalen-1-yl)oxybut-3-enyl 4-methylbenzenesulfonate
CID 22734542
[(2S)-2-[2-(2,4-dichlorophenyl)-3-fluoro-6-prop-1-enylphenoxy]but-3-enyl] 4-methylbenzenesulfonate
CID 173140044
[(2R)-2-[2-(4-chloro-2-methylphenyl)-3-fluoro-6-prop-1-enylphenoxy]but-3-enyl] 4-methylbenzenesulfonate
CID 86609146
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257
2-hexadecoxybut-3-enyl 4-methylbenzenesulfonate
CID 54123673
2-prop-2-enoxypropyl 4-methylbenzenesulfonate
CID 130148646
[(Z,2R)-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate
CID 10084502
[(3R)-3-hydroxypent-4-enyl] 4-methylbenzenesulfonate
CID 132553821
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 10757322
bis(2-prop-1-enylphenyl) sulfate
CID 54305499
[2-(2-methoxypropan-2-yloxy)-2-phenylethyl] 4-methylbenzenesulfonate
CID 87788497

Frequently Asked Questions

What is the IUPAC name of 2-(2-prop-1-enylphenoxy)but-3-enyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(2-prop-1-enylphenoxy)but-3-enyl 4-methylbenzenesulfonate (CID 72830032) is 2-(2-prop-1-enylphenoxy)but-3-enyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(2-prop-1-enylphenoxy)but-3-enyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(2-prop-1-enylphenoxy)but-3-enyl 4-methylbenzenesulfonate is C=CC(COS(=O)(=O)c1ccc(C)cc1)Oc1ccccc1C=CC.
What is the InChIKey of 2-(2-prop-1-enylphenoxy)but-3-enyl 4-methylbenzenesulfonate?
The InChIKey is ZHRRSJREQWQCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4S/c1-4-8-17-9-6-7-10-20(17)24-18(5-2)15-23-25(21,22)19-13-11-16(3)12-14-19/h4-14,18H,2,15H2,1,3H3.
What are the key properties of 2-(2-prop-1-enylphenoxy)but-3-enyl 4-methylbenzenesulfonate?
2-(2-prop-1-enylphenoxy)but-3-enyl 4-methylbenzenesulfonate has a molecular weight of 358.46 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-prop-1-enylphenoxy)but-3-enyl 4-methylbenzenesulfonate is sourced from PubChem (CID 72830032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).