2-(prop-2-enylsulfonylmethyl)benzene-1,3-dicarboxylic acid

C12H12O6S — CID 174250456

IUPAC2-(prop-2-enylsulfonylmethyl)benzene-1,3-dicarboxylic acid
SMILESC=CCS(=O)(=O)Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C12H12O6S/c1-2-6-19(17,18)7-10-8(11(13)14)4-3-5-9(10)12(15)16/h2-5H,1,6-7H2,(H,13,14)(H,15,16)
InChIKeyUVSIRFQFANKMLH-UHFFFAOYSA-N
MW284.29 g/mol
LogP1.18
Rot. Bonds6

About 2-(prop-2-enylsulfonylmethyl)benzene-1,3-dicarboxylic acid

2-(prop-2-enylsulfonylmethyl)benzene-1,3-dicarboxylic acid (PubChem CID 174250456) has the molecular formula C12H12O6S and a molecular weight of 284.29 g/mol. Its IUPAC name is 2-(prop-2-enylsulfonylmethyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-(prop-2-enylsulfonylmethyl)benzene-1,3-dicarboxylic acid
PubChem CID174250456
Molecular FormulaC12H12O6S
Molecular Weight284.29 g/mol
Exact Mass284.04
IUPAC Name2-(prop-2-enylsulfonylmethyl)benzene-1,3-dicarboxylic acid
SMILESC=CCS(=O)(=O)Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C12H12O6S/c1-2-6-19(17,18)7-10-8(11(13)14)4-3-5-9(10)12(15)16/h2-5H,1,6-7H2,(H,13,14)(H,15,16)
InChIKeyUVSIRFQFANKMLH-UHFFFAOYSA-N
XLogP1.18
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(prop-2-enylsulfonylmethyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 2-(prop-2-enylsulfonylmethyl)benzene-1,3-dicarboxylic acid (CID 174250456) is 2-(prop-2-enylsulfonylmethyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-(prop-2-enylsulfonylmethyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-(prop-2-enylsulfonylmethyl)benzene-1,3-dicarboxylic acid is C=CCS(=O)(=O)Cc1c(C(=O)O)cccc1C(=O)O.
What is the InChIKey of 2-(prop-2-enylsulfonylmethyl)benzene-1,3-dicarboxylic acid?
The InChIKey is UVSIRFQFANKMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O6S/c1-2-6-19(17,18)7-10-8(11(13)14)4-3-5-9(10)12(15)16/h2-5H,1,6-7H2,(H,13,14)(H,15,16).
What are the key properties of 2-(prop-2-enylsulfonylmethyl)benzene-1,3-dicarboxylic acid?
2-(prop-2-enylsulfonylmethyl)benzene-1,3-dicarboxylic acid has a molecular weight of 284.29 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-enylsulfonylmethyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174250456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).