methyl 2-prop-2-enylsulfonylbenzoate

C11H12O4S — CID 57073012

IUPACmethyl 2-prop-2-enylsulfonylbenzoate
SMILESC=CCS(=O)(=O)c1ccccc1C(=O)OC
InChIInChI=1S/C11H12O4S/c1-3-8-16(13,14)10-7-5-4-6-9(10)11(12)15-2/h3-7H,1,8H2,2H3
InChIKeyNJKRTSJLSSQSLZ-UHFFFAOYSA-N
MW240.28 g/mol
LogP1.43
Rot. Bonds4

About methyl 2-prop-2-enylsulfonylbenzoate

methyl 2-prop-2-enylsulfonylbenzoate (PubChem CID 57073012) has the molecular formula C11H12O4S and a molecular weight of 240.28 g/mol. Its IUPAC name is methyl 2-prop-2-enylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-prop-2-enylsulfonylbenzoate
PubChem CID57073012
Molecular FormulaC11H12O4S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Namemethyl 2-prop-2-enylsulfonylbenzoate
SMILESC=CCS(=O)(=O)c1ccccc1C(=O)OC
InChIInChI=1S/C11H12O4S/c1-3-8-16(13,14)10-7-5-4-6-9(10)11(12)15-2/h3-7H,1,8H2,2H3
InChIKeyNJKRTSJLSSQSLZ-UHFFFAOYSA-N
XLogP1.43
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzoic acid, 2-(aminosulfonyl)-, methyl ester
CID 42546
Salirasib
CID 5469318
(o-Carboxyphenylthio)acetic acid
CID 8660
Methyl 2-(((aminocarbonyl)amino)sulfonyl)benzoate
CID 185403
Methyl 4-sulphamoylbenzoate
CID 89847
Benzoic acid, 3-(aminosulfonyl)-, methyl ester
CID 108836
Ethyl 2-(Aminosulfonyl)benzoate
CID 4652880
Skf 7711
CID 26441
Benzoic acid, 2-(methylthio)-, methyl ester
CID 279586
Benzoic acid, 3-(chlorosulfonyl)-, methyl ester
CID 113339
Benzoic acid, 2-(isocyanatosulfonyl)-, methyl ester
CID 156281
Benzoic acid, 2-(isocyanatosulfonyl)-, ethyl ester
CID 13386652

Frequently Asked Questions

What is the IUPAC name of methyl 2-prop-2-enylsulfonylbenzoate?
The IUPAC name of methyl 2-prop-2-enylsulfonylbenzoate (CID 57073012) is methyl 2-prop-2-enylsulfonylbenzoate.
What is the SMILES notation for methyl 2-prop-2-enylsulfonylbenzoate?
The canonical SMILES for methyl 2-prop-2-enylsulfonylbenzoate is C=CCS(=O)(=O)c1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-prop-2-enylsulfonylbenzoate?
The InChIKey is NJKRTSJLSSQSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4S/c1-3-8-16(13,14)10-7-5-4-6-9(10)11(12)15-2/h3-7H,1,8H2,2H3.
What are the key properties of methyl 2-prop-2-enylsulfonylbenzoate?
methyl 2-prop-2-enylsulfonylbenzoate has a molecular weight of 240.28 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-prop-2-enylsulfonylbenzoate is sourced from PubChem (CID 57073012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).