(3E)-4-methylhexa-3,5-diene-2-sulfonic acid

C7H12O3S — CID 139630124

IUPAC(3E)-4-methylhexa-3,5-diene-2-sulfonic acid
SMILESC=C/C(C)=C/C(C)S(=O)(=O)O
InChIInChI=1S/C7H12O3S/c1-4-6(2)5-7(3)11(8,9)10/h4-5,7H,1H2,2-3H3,(H,8,9,10)/b6-5+
InChIKeyYHORROPOKJQICG-AATRIKPKSA-N
MW176.24 g/mol
LogP1.39
Rot. Bonds3

About (3E)-4-methylhexa-3,5-diene-2-sulfonic acid

(3E)-4-methylhexa-3,5-diene-2-sulfonic acid (PubChem CID 139630124) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is (3E)-4-methylhexa-3,5-diene-2-sulfonic acid.

Molecular Properties

Compound Name(3E)-4-methylhexa-3,5-diene-2-sulfonic acid
PubChem CID139630124
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name(3E)-4-methylhexa-3,5-diene-2-sulfonic acid
SMILESC=C/C(C)=C/C(C)S(=O)(=O)O
InChIInChI=1S/C7H12O3S/c1-4-6(2)5-7(3)11(8,9)10/h4-5,7H,1H2,2-3H3,(H,8,9,10)/b6-5+
InChIKeyYHORROPOKJQICG-AATRIKPKSA-N
XLogP1.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 51.39
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

(3Z)-2,4-dimethylhexa-3,5-dienoic acid
CID 131488033
(3Z)-5-bromo-3-methylhexa-1,3-diene;ethene
CID 143243230
2-deuteriopropane-2-sulfonic acid
CID 172728862
(3Z)-3,5,6-trimethylocta-1,3-diene
CID 165141677
1-(prop-2-enoylamino)ethanesulfonic acid
CID 18361641
1-(ethenylamino)ethanesulfonic acid
CID 18358426
ethenesulfonic acid;2-methylbuta-1,3-diene
CID 162209988
sulfuric acid;tetramethylphosphanium
CID 87132357
azane;1-[methyl(prop-2-enoyl)amino]propane-2-sulfonic acid
CID 87438515
sodium propane-2-sulfonic acid
CID 23363435
(2Z,6E,7R,8Z)-5-amino-6-ethylidene-7,9-dimethyl-4-methylideneundeca-2,8,10-trienamide
CID 89144825
(3Z,5Z,7Z)-nona-3,5,7-triene-2-sulfonic acid
CID 89217483

Frequently Asked Questions

What is the IUPAC name of (3E)-4-methylhexa-3,5-diene-2-sulfonic acid?
The IUPAC name of (3E)-4-methylhexa-3,5-diene-2-sulfonic acid (CID 139630124) is (3E)-4-methylhexa-3,5-diene-2-sulfonic acid.
What is the SMILES notation for (3E)-4-methylhexa-3,5-diene-2-sulfonic acid?
The canonical SMILES for (3E)-4-methylhexa-3,5-diene-2-sulfonic acid is C=C/C(C)=C/C(C)S(=O)(=O)O.
What is the InChIKey of (3E)-4-methylhexa-3,5-diene-2-sulfonic acid?
The InChIKey is YHORROPOKJQICG-AATRIKPKSA-N. The full InChI is InChI=1S/C7H12O3S/c1-4-6(2)5-7(3)11(8,9)10/h4-5,7H,1H2,2-3H3,(H,8,9,10)/b6-5+.
What are the key properties of (3E)-4-methylhexa-3,5-diene-2-sulfonic acid?
(3E)-4-methylhexa-3,5-diene-2-sulfonic acid has a molecular weight of 176.24 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-methylhexa-3,5-diene-2-sulfonic acid is sourced from PubChem (CID 139630124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).