3-methylsulfonylhexa-2,4-diene-1-sulfonic acid

C7H12O5S2 — CID 123788489

IUPAC3-methylsulfonylhexa-2,4-diene-1-sulfonic acid
SMILESCC=CC(=CCS(=O)(=O)O)S(C)(=O)=O
InChIInChI=1S/C7H12O5S2/c1-3-4-7(13(2,8)9)5-6-14(10,11)12/h3-5H,6H2,1-2H3,(H,10,11,12)
InChIKeyBKFTYVFFJMWITB-UHFFFAOYSA-N
MW240.30 g/mol
LogP0.38
Rot. Bonds4

About 3-methylsulfonylhexa-2,4-diene-1-sulfonic acid

3-methylsulfonylhexa-2,4-diene-1-sulfonic acid (PubChem CID 123788489) has the molecular formula C7H12O5S2 and a molecular weight of 240.30 g/mol. Its IUPAC name is 3-methylsulfonylhexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name3-methylsulfonylhexa-2,4-diene-1-sulfonic acid
PubChem CID123788489
Molecular FormulaC7H12O5S2
Molecular Weight240.30 g/mol
Exact Mass240.01
IUPAC Name3-methylsulfonylhexa-2,4-diene-1-sulfonic acid
SMILESCC=CC(=CCS(=O)(=O)O)S(C)(=O)=O
InChIInChI=1S/C7H12O5S2/c1-3-4-7(13(2,8)9)5-6-14(10,11)12/h3-5H,6H2,1-2H3,(H,10,11,12)
InChIKeyBKFTYVFFJMWITB-UHFFFAOYSA-N
XLogP0.38
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonylhexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 3-methylsulfonylhexa-2,4-diene-1-sulfonic acid (CID 123788489) is 3-methylsulfonylhexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 3-methylsulfonylhexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 3-methylsulfonylhexa-2,4-diene-1-sulfonic acid is CC=CC(=CCS(=O)(=O)O)S(C)(=O)=O.
What is the InChIKey of 3-methylsulfonylhexa-2,4-diene-1-sulfonic acid?
The InChIKey is BKFTYVFFJMWITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5S2/c1-3-4-7(13(2,8)9)5-6-14(10,11)12/h3-5H,6H2,1-2H3,(H,10,11,12).
What are the key properties of 3-methylsulfonylhexa-2,4-diene-1-sulfonic acid?
3-methylsulfonylhexa-2,4-diene-1-sulfonic acid has a molecular weight of 240.30 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonylhexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 123788489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).