2-(benzenesulfinyl)prop-2-enyl 4-methylbenzenesulfonate

C16H16O4S2 — CID 10991313

IUPAC2-(benzenesulfinyl)prop-2-enyl 4-methylbenzenesulfonate
SMILESC=C(COS(=O)(=O)c1ccc(C)cc1)S(=O)c1ccccc1
InChIInChI=1S/C16H16O4S2/c1-13-8-10-16(11-9-13)22(18,19)20-12-14(2)21(17)15-6-4-3-5-7-15/h3-11H,2,12H2,1H3
InChIKeyLUZWWZFREWTTEH-UHFFFAOYSA-N
MW336.43 g/mol
LogP3.02
Rot. Bonds6

About 2-(benzenesulfinyl)prop-2-enyl 4-methylbenzenesulfonate

2-(benzenesulfinyl)prop-2-enyl 4-methylbenzenesulfonate (PubChem CID 10991313) has the molecular formula C16H16O4S2 and a molecular weight of 336.43 g/mol. Its IUPAC name is 2-(benzenesulfinyl)prop-2-enyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(benzenesulfinyl)prop-2-enyl 4-methylbenzenesulfonate
PubChem CID10991313
Molecular FormulaC16H16O4S2
Molecular Weight336.43 g/mol
Exact Mass336.05
IUPAC Name2-(benzenesulfinyl)prop-2-enyl 4-methylbenzenesulfonate
SMILESC=C(COS(=O)(=O)c1ccc(C)cc1)S(=O)c1ccccc1
InChIInChI=1S/C16H16O4S2/c1-13-8-10-16(11-9-13)22(18,19)20-12-14(2)21(17)15-6-4-3-5-7-15/h3-11H,2,12H2,1H3
InChIKeyLUZWWZFREWTTEH-UHFFFAOYSA-N
XLogP3.02
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylprop-2-enyl 4-methylbenzenesulfonate
CID 10955266
[3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 15321034
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257
(4-methylphenyl)sulfonylmethyl benzenesulfonate
CID 588187
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
(3-chloro-2-oxopropyl) 4-methylbenzenesulfonate
CID 15642852
[2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 71676369
CID 172832432
CID 172832432
[(Z)-3-(4-chlorophenyl)-2,3-diphenylprop-2-enyl] 4-methylbenzenesulfonate
CID 5475646
(4-phenylphenyl)methyl 4-methylbenzenesulfonate
CID 102437017
1-(benzenesulfinyl)ethenylsulfinylbenzene
CID 19348887
[(15S,16S)-16-[(4-methylphenyl)sulfonyloxymethyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl 4-methylbenzenesulfonate
CID 12556923

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfinyl)prop-2-enyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(benzenesulfinyl)prop-2-enyl 4-methylbenzenesulfonate (CID 10991313) is 2-(benzenesulfinyl)prop-2-enyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(benzenesulfinyl)prop-2-enyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(benzenesulfinyl)prop-2-enyl 4-methylbenzenesulfonate is C=C(COS(=O)(=O)c1ccc(C)cc1)S(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfinyl)prop-2-enyl 4-methylbenzenesulfonate?
The InChIKey is LUZWWZFREWTTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4S2/c1-13-8-10-16(11-9-13)22(18,19)20-12-14(2)21(17)15-6-4-3-5-7-15/h3-11H,2,12H2,1H3.
What are the key properties of 2-(benzenesulfinyl)prop-2-enyl 4-methylbenzenesulfonate?
2-(benzenesulfinyl)prop-2-enyl 4-methylbenzenesulfonate has a molecular weight of 336.43 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfinyl)prop-2-enyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10991313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).