2-methyl-3-[(E)-1-sulfoprop-1-enyl]benzenesulfonic acid

C10H12O6S2 — CID 163516308

IUPAC2-methyl-3-[(E)-1-sulfoprop-1-enyl]benzenesulfonic acid
SMILESC/C=C(\c1cccc(S(=O)(=O)O)c1C)S(=O)(=O)O
InChIInChI=1S/C10H12O6S2/c1-3-9(17(11,12)13)8-5-4-6-10(7(8)2)18(14,15)16/h3-6H,1-2H3,(H,11,12,13)(H,14,15,16)/b9-3+
InChIKeyDHBCNNDKHYEXNS-YCRREMRBSA-N
MW292.33 g/mol
LogP1.49
Rot. Bonds3

About 2-methyl-3-[(E)-1-sulfoprop-1-enyl]benzenesulfonic acid

2-methyl-3-[(E)-1-sulfoprop-1-enyl]benzenesulfonic acid (PubChem CID 163516308) has the molecular formula C10H12O6S2 and a molecular weight of 292.33 g/mol. Its IUPAC name is 2-methyl-3-[(E)-1-sulfoprop-1-enyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-methyl-3-[(E)-1-sulfoprop-1-enyl]benzenesulfonic acid
PubChem CID163516308
Molecular FormulaC10H12O6S2
Molecular Weight292.33 g/mol
Exact Mass292.01
IUPAC Name2-methyl-3-[(E)-1-sulfoprop-1-enyl]benzenesulfonic acid
SMILESC/C=C(\c1cccc(S(=O)(=O)O)c1C)S(=O)(=O)O
InChIInChI=1S/C10H12O6S2/c1-3-9(17(11,12)13)8-5-4-6-10(7(8)2)18(14,15)16/h3-6H,1-2H3,(H,11,12,13)(H,14,15,16)/b9-3+
InChIKeyDHBCNNDKHYEXNS-YCRREMRBSA-N
XLogP1.49
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-acetyl-2-methylbenzenesulfonic acid
CID 23042311
2,3-dimethylbenzenesulfonic acid;hydrobromide
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2-methylbenzene-1,3-dicarboxylic acid;2-methylbenzenesulfonic acid
CID 174517253
2,3-dimethylbenzenesulfonic acid;heptane
CID 175269742
2-methylbenzenesulfonic acid;prop-1-ene
CID 174326125
2-methylbenzenesulfonic acid
CID 6925
2,3-dimethylbenzenesulfonic acid;propanenitrile;trihydrate
CID 174592710
ethane;2-methylbenzenesulfonic acid;prop-1-ene
CID 144520468
2-methylbenzenesulfonic acid;hydroiodide
CID 173271723
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CID 54049338

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(E)-1-sulfoprop-1-enyl]benzenesulfonic acid?
The IUPAC name of 2-methyl-3-[(E)-1-sulfoprop-1-enyl]benzenesulfonic acid (CID 163516308) is 2-methyl-3-[(E)-1-sulfoprop-1-enyl]benzenesulfonic acid.
What is the SMILES notation for 2-methyl-3-[(E)-1-sulfoprop-1-enyl]benzenesulfonic acid?
The canonical SMILES for 2-methyl-3-[(E)-1-sulfoprop-1-enyl]benzenesulfonic acid is C/C=C(\c1cccc(S(=O)(=O)O)c1C)S(=O)(=O)O.
What is the InChIKey of 2-methyl-3-[(E)-1-sulfoprop-1-enyl]benzenesulfonic acid?
The InChIKey is DHBCNNDKHYEXNS-YCRREMRBSA-N. The full InChI is InChI=1S/C10H12O6S2/c1-3-9(17(11,12)13)8-5-4-6-10(7(8)2)18(14,15)16/h3-6H,1-2H3,(H,11,12,13)(H,14,15,16)/b9-3+.
What are the key properties of 2-methyl-3-[(E)-1-sulfoprop-1-enyl]benzenesulfonic acid?
2-methyl-3-[(E)-1-sulfoprop-1-enyl]benzenesulfonic acid has a molecular weight of 292.33 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(E)-1-sulfoprop-1-enyl]benzenesulfonic acid is sourced from PubChem (CID 163516308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).