methyl 6-[2-(benzenesulfonyl)prop-2-enyl]-7-hydroxy-1,3-benzodioxole-5-carboxylate

C18H16O7S — CID 11025202

IUPACmethyl 6-[2-(benzenesulfonyl)prop-2-enyl]-7-hydroxy-1,3-benzodioxole-5-carboxylate
SMILESC=C(Cc1c(C(=O)OC)cc2c(c1O)OCO2)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H16O7S/c1-11(26(21,22)12-6-4-3-5-7-12)8-13-14(18(20)23-2)9-15-17(16(13)19)25-10-24-15/h3-7,9,19H,1,8,10H2,2H3
InChIKeyRMULOZWZBPVSKR-UHFFFAOYSA-N
MW376.39 g/mol
LogP2.44
Rot. Bonds5

About methyl 6-[2-(benzenesulfonyl)prop-2-enyl]-7-hydroxy-1,3-benzodioxole-5-carboxylate

methyl 6-[2-(benzenesulfonyl)prop-2-enyl]-7-hydroxy-1,3-benzodioxole-5-carboxylate (PubChem CID 11025202) has the molecular formula C18H16O7S and a molecular weight of 376.39 g/mol. Its IUPAC name is methyl 6-[2-(benzenesulfonyl)prop-2-enyl]-7-hydroxy-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-(benzenesulfonyl)prop-2-enyl]-7-hydroxy-1,3-benzodioxole-5-carboxylate
PubChem CID11025202
Molecular FormulaC18H16O7S
Molecular Weight376.39 g/mol
Exact Mass376.06
IUPAC Namemethyl 6-[2-(benzenesulfonyl)prop-2-enyl]-7-hydroxy-1,3-benzodioxole-5-carboxylate
SMILESC=C(Cc1c(C(=O)OC)cc2c(c1O)OCO2)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H16O7S/c1-11(26(21,22)12-6-4-3-5-7-12)8-13-14(18(20)23-2)9-15-17(16(13)19)25-10-24-15/h3-7,9,19H,1,8,10H2,2H3
InChIKeyRMULOZWZBPVSKR-UHFFFAOYSA-N
XLogP2.44
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 6-[2-(benzenesulfonyl)prop-2-enyl]-7-hydroxy-1,3-benzodioxole-5-carboxylate with MolForge

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Related Compounds

methyl 6,7-difluoro-1,3-benzodioxole-5-carboxylate
CID 19754855
methyl 6-[2-(2-phenylphenyl)phenyl]-1,3-benzodioxole-5-carboxylate
CID 154647047
methyl 6-amino-1,3-benzodioxole-4-carboxylate
CID 84665868
methyl 7-methoxy-6-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxylate
CID 166632694
methyl 6-[4-[benzoyl(methyl)amino]phenyl]-7-methoxy-1,3-benzodioxole-5-carboxylate
CID 166626862
dimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]propanedioate
CID 10638838
methyl 9-(1,3-benzodioxol-5-yl)-8-(methylsulfonyloxymethyl)benzo[g][1,3]benzodioxole-7-carboxylate
CID 18325108
6-hydroxy-7-propyl-1,3-benzodioxole-5-carboxylic acid
CID 91665036
methyl 4-(methylsulfanylmethyl)-1,3-benzodioxole-5-carboxylate
CID 18989129
methyl 6-fluoro-1,3-benzodioxole-5-carboxylate
CID 166609696
methyl 2-(benzenesulfonylmethyl)-5-[4-(benzenesulfonylmethyl)-3-methoxycarbonylphenyl]benzoate
CID 25171997
5-(4-phenylbut-1-en-2-yl)-1,3-benzodioxol-4-ol
CID 53344995

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-(benzenesulfonyl)prop-2-enyl]-7-hydroxy-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 6-[2-(benzenesulfonyl)prop-2-enyl]-7-hydroxy-1,3-benzodioxole-5-carboxylate (CID 11025202) is methyl 6-[2-(benzenesulfonyl)prop-2-enyl]-7-hydroxy-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 6-[2-(benzenesulfonyl)prop-2-enyl]-7-hydroxy-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 6-[2-(benzenesulfonyl)prop-2-enyl]-7-hydroxy-1,3-benzodioxole-5-carboxylate is C=C(Cc1c(C(=O)OC)cc2c(c1O)OCO2)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 6-[2-(benzenesulfonyl)prop-2-enyl]-7-hydroxy-1,3-benzodioxole-5-carboxylate?
The InChIKey is RMULOZWZBPVSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O7S/c1-11(26(21,22)12-6-4-3-5-7-12)8-13-14(18(20)23-2)9-15-17(16(13)19)25-10-24-15/h3-7,9,19H,1,8,10H2,2H3.
What are the key properties of methyl 6-[2-(benzenesulfonyl)prop-2-enyl]-7-hydroxy-1,3-benzodioxole-5-carboxylate?
methyl 6-[2-(benzenesulfonyl)prop-2-enyl]-7-hydroxy-1,3-benzodioxole-5-carboxylate has a molecular weight of 376.39 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-(benzenesulfonyl)prop-2-enyl]-7-hydroxy-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 11025202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).