2-(2-ethenylnaphthalen-1-yl)oxybut-3-enyl 4-methylbenzenesulfonate

C23H22O4S — CID 22734542

IUPAC2-(2-ethenylnaphthalen-1-yl)oxybut-3-enyl 4-methylbenzenesulfonate
SMILESC=Cc1ccc2ccccc2c1OC(C=C)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H22O4S/c1-4-18-12-13-19-8-6-7-9-22(19)23(18)27-20(5-2)16-26-28(24,25)21-14-10-17(3)11-15-21/h4-15,20H,1-2,16H2,3H3
InChIKeyNQYHWPRWILFGDH-UHFFFAOYSA-N
MW394.49 g/mol
LogP5.13
Rot. Bonds8

About 2-(2-ethenylnaphthalen-1-yl)oxybut-3-enyl 4-methylbenzenesulfonate

2-(2-ethenylnaphthalen-1-yl)oxybut-3-enyl 4-methylbenzenesulfonate (PubChem CID 22734542) has the molecular formula C23H22O4S and a molecular weight of 394.49 g/mol. Its IUPAC name is 2-(2-ethenylnaphthalen-1-yl)oxybut-3-enyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(2-ethenylnaphthalen-1-yl)oxybut-3-enyl 4-methylbenzenesulfonate
PubChem CID22734542
Molecular FormulaC23H22O4S
Molecular Weight394.49 g/mol
Exact Mass394.12
IUPAC Name2-(2-ethenylnaphthalen-1-yl)oxybut-3-enyl 4-methylbenzenesulfonate
SMILESC=Cc1ccc2ccccc2c1OC(C=C)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H22O4S/c1-4-18-12-13-19-8-6-7-9-22(19)23(18)27-20(5-2)16-26-28(24,25)21-14-10-17(3)11-15-21/h4-15,20H,1-2,16H2,3H3
InChIKeyNQYHWPRWILFGDH-UHFFFAOYSA-N
XLogP5.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.49
LogP ≤ 55.13
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-prop-1-enylphenoxy)but-3-enyl 4-methylbenzenesulfonate
CID 72830032
[(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
2-hexadecoxybut-3-enyl 4-methylbenzenesulfonate
CID 54123673
2-prop-2-enoxypropyl 4-methylbenzenesulfonate
CID 130148646
[(3R)-3-hydroxypent-4-enyl] 4-methylbenzenesulfonate
CID 132553821
[(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 10557292
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
[(3R)-3-propan-2-ylpent-4-enyl] 4-methylbenzenesulfonate
CID 10379051
[(3S)-3-propan-2-ylpent-4-enyl] 4-methylbenzenesulfonate
CID 10379050

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethenylnaphthalen-1-yl)oxybut-3-enyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(2-ethenylnaphthalen-1-yl)oxybut-3-enyl 4-methylbenzenesulfonate (CID 22734542) is 2-(2-ethenylnaphthalen-1-yl)oxybut-3-enyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(2-ethenylnaphthalen-1-yl)oxybut-3-enyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(2-ethenylnaphthalen-1-yl)oxybut-3-enyl 4-methylbenzenesulfonate is C=Cc1ccc2ccccc2c1OC(C=C)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-(2-ethenylnaphthalen-1-yl)oxybut-3-enyl 4-methylbenzenesulfonate?
The InChIKey is NQYHWPRWILFGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O4S/c1-4-18-12-13-19-8-6-7-9-22(19)23(18)27-20(5-2)16-26-28(24,25)21-14-10-17(3)11-15-21/h4-15,20H,1-2,16H2,3H3.
What are the key properties of 2-(2-ethenylnaphthalen-1-yl)oxybut-3-enyl 4-methylbenzenesulfonate?
2-(2-ethenylnaphthalen-1-yl)oxybut-3-enyl 4-methylbenzenesulfonate has a molecular weight of 394.49 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethenylnaphthalen-1-yl)oxybut-3-enyl 4-methylbenzenesulfonate is sourced from PubChem (CID 22734542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).