hexa-2,4-diene-2-sulfonic acid

C6H10O3S — CID 91299150

IUPAChexa-2,4-diene-2-sulfonic acid
SMILESCC=CC=C(C)S(=O)(=O)O
InChIInChI=1S/C6H10O3S/c1-3-4-5-6(2)10(7,8)9/h3-5H,1-2H3,(H,7,8,9)
InChIKeyFBXUZMQRVWDNCR-UHFFFAOYSA-N
MW162.21 g/mol
LogP1.35
Rot. Bonds2

About hexa-2,4-diene-2-sulfonic acid

hexa-2,4-diene-2-sulfonic acid (PubChem CID 91299150) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is hexa-2,4-diene-2-sulfonic acid.

Molecular Properties

Compound Namehexa-2,4-diene-2-sulfonic acid
PubChem CID91299150
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Namehexa-2,4-diene-2-sulfonic acid
SMILESCC=CC=C(C)S(=O)(=O)O
InChIInChI=1S/C6H10O3S/c1-3-4-5-6(2)10(7,8)9/h3-5H,1-2H3,(H,7,8,9)
InChIKeyFBXUZMQRVWDNCR-UHFFFAOYSA-N
XLogP1.35
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E,5Z)-hepta-1,3,5-triene-3-sulfonic acid
CID 142823719
(2Z)-penta-2,4-diene-2-sulfonic acid
CID 18761983
(4E,6Z)-3-methyl-4-methylsulfonylocta-2,4,6-triene
CID 173385385
(2Z,4E)-N-methylhexa-2,4-dien-2-amine
CID 142249043
(2Z,4Z)-N-methylhexa-2,4-dien-2-amine
CID 89105834
(3E,5Z)-2-methylhepta-1,3,5-triene-3-sulfonamide
CID 142175169
(2E,4E,6Z)-3,4-dimethylocta-2,4,6-triene
CID 91748402
(3E,5Z)-2-methyl-N-propan-2-yl-N-[(Z)-prop-1-enyl]hepta-1,3,5-trien-3-amine
CID 156752662
(2E,4E)-1-methyliminohexa-2,4-diene-2,5-disulfonic acid
CID 90443156
ethane;(2Z,4E)-hexa-2,4-diene-2-thiol
CID 143240532
N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]acetamide
CID 130312596
2-but-2-enylidenepropanedioic acid
CID 54310127

Frequently Asked Questions

What is the IUPAC name of hexa-2,4-diene-2-sulfonic acid?
The IUPAC name of hexa-2,4-diene-2-sulfonic acid (CID 91299150) is hexa-2,4-diene-2-sulfonic acid.
What is the SMILES notation for hexa-2,4-diene-2-sulfonic acid?
The canonical SMILES for hexa-2,4-diene-2-sulfonic acid is CC=CC=C(C)S(=O)(=O)O.
What is the InChIKey of hexa-2,4-diene-2-sulfonic acid?
The InChIKey is FBXUZMQRVWDNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c1-3-4-5-6(2)10(7,8)9/h3-5H,1-2H3,(H,7,8,9).
What are the key properties of hexa-2,4-diene-2-sulfonic acid?
hexa-2,4-diene-2-sulfonic acid has a molecular weight of 162.21 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-2,4-diene-2-sulfonic acid is sourced from PubChem (CID 91299150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).