(3E,5Z)-hepta-1,3,5-triene-3-sulfonic acid

C7H10O3S — CID 142823719

IUPAC(3E,5Z)-hepta-1,3,5-triene-3-sulfonic acid
SMILESC=C/C(=C\C=C/C)S(=O)(=O)O
InChIInChI=1S/C7H10O3S/c1-3-5-6-7(4-2)11(8,9)10/h3-6H,2H2,1H3,(H,8,9,10)/b5-3-,7-6+
InChIKeyGPUOHQYEWVKBMF-AIJKMKQJSA-N
MW174.22 g/mol
LogP1.52
Rot. Bonds3

About (3E,5Z)-hepta-1,3,5-triene-3-sulfonic acid

(3E,5Z)-hepta-1,3,5-triene-3-sulfonic acid (PubChem CID 142823719) has the molecular formula C7H10O3S and a molecular weight of 174.22 g/mol. Its IUPAC name is (3E,5Z)-hepta-1,3,5-triene-3-sulfonic acid.

Molecular Properties

Compound Name(3E,5Z)-hepta-1,3,5-triene-3-sulfonic acid
PubChem CID142823719
Molecular FormulaC7H10O3S
Molecular Weight174.22 g/mol
Exact Mass174.04
IUPAC Name(3E,5Z)-hepta-1,3,5-triene-3-sulfonic acid
SMILESC=C/C(=C\C=C/C)S(=O)(=O)O
InChIInChI=1S/C7H10O3S/c1-3-5-6-7(4-2)11(8,9)10/h3-6H,2H2,1H3,(H,8,9,10)/b5-3-,7-6+
InChIKeyGPUOHQYEWVKBMF-AIJKMKQJSA-N
XLogP1.52
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.22
LogP ≤ 51.52
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

hexa-2,4-diene-2-sulfonic acid
CID 91299150
1-[[(3E,5E)-hepta-1,3,5-trien-3-yl]-methylidene-oxo-λ6-sulfanyl]oxypropan-2-one
CID 157222187
ethane;(5E)-3-ethenylhepta-1,3,5-triene
CID 143978470
3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylpiperidine
CID 118219094
N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]acetamide
CID 130312596
(3E,5Z)-3-iodohepta-1,3,5-triene
CID 89257521
(3E,5Z)-3-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylocta-1,3,5,7-tetraene
CID 138646292
(3Z,4Z,6Z)-4-ethenyl-3-ethylideneocta-1,4,6-triene;methane
CID 142141594
ethenyl-methylidene-oxo-[(3E)-penta-1,3-dien-3-yl]-λ6-sulfane
CID 123200149
hepta-1,3,5-trien-3-yl-hexa-2,4-dien-3-yl-methyl-phenyl-λ4-sulfane
CID 123718091
ethane;1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonyl-5-methylindol-4-amine
CID 143776877
(4E,6Z)-4-ethenylocta-4,6-dien-3-one;N-methylmethanamine
CID 143337723

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-hepta-1,3,5-triene-3-sulfonic acid?
The IUPAC name of (3E,5Z)-hepta-1,3,5-triene-3-sulfonic acid (CID 142823719) is (3E,5Z)-hepta-1,3,5-triene-3-sulfonic acid.
What is the SMILES notation for (3E,5Z)-hepta-1,3,5-triene-3-sulfonic acid?
The canonical SMILES for (3E,5Z)-hepta-1,3,5-triene-3-sulfonic acid is C=C/C(=C\C=C/C)S(=O)(=O)O.
What is the InChIKey of (3E,5Z)-hepta-1,3,5-triene-3-sulfonic acid?
The InChIKey is GPUOHQYEWVKBMF-AIJKMKQJSA-N. The full InChI is InChI=1S/C7H10O3S/c1-3-5-6-7(4-2)11(8,9)10/h3-6H,2H2,1H3,(H,8,9,10)/b5-3-,7-6+.
What are the key properties of (3E,5Z)-hepta-1,3,5-triene-3-sulfonic acid?
(3E,5Z)-hepta-1,3,5-triene-3-sulfonic acid has a molecular weight of 174.22 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-hepta-1,3,5-triene-3-sulfonic acid is sourced from PubChem (CID 142823719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).