(3E)-4-methylhexa-1,3,5-triene-3-sulfonic acid

C7H10O3S — CID 143434428

IUPAC(3E)-4-methylhexa-1,3,5-triene-3-sulfonic acid
SMILESC=C/C(C)=C(\C=C)S(=O)(=O)O
InChIInChI=1S/C7H10O3S/c1-4-6(3)7(5-2)11(8,9)10/h4-5H,1-2H2,3H3,(H,8,9,10)/b7-6+
InChIKeyYILJFOHAFNHAGW-VOTSOKGWSA-N
MW174.22 g/mol
LogP1.52
Rot. Bonds3

About (3E)-4-methylhexa-1,3,5-triene-3-sulfonic acid

(3E)-4-methylhexa-1,3,5-triene-3-sulfonic acid (PubChem CID 143434428) has the molecular formula C7H10O3S and a molecular weight of 174.22 g/mol. Its IUPAC name is (3E)-4-methylhexa-1,3,5-triene-3-sulfonic acid.

Molecular Properties

Compound Name(3E)-4-methylhexa-1,3,5-triene-3-sulfonic acid
PubChem CID143434428
Molecular FormulaC7H10O3S
Molecular Weight174.22 g/mol
Exact Mass174.04
IUPAC Name(3E)-4-methylhexa-1,3,5-triene-3-sulfonic acid
SMILESC=C/C(C)=C(\C=C)S(=O)(=O)O
InChIInChI=1S/C7H10O3S/c1-4-6(3)7(5-2)11(8,9)10/h4-5H,1-2H2,3H3,(H,8,9,10)/b7-6+
InChIKeyYILJFOHAFNHAGW-VOTSOKGWSA-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

(2E)-N,3-dimethyl-2-methylsulfonylpenta-2,4-dien-1-imine
CID 142030269
3,4-dimethylpenta-1,3-diene
CID 6713443
barium(2+);buta-1,3-diene-2-sulfonic acid;hydride
CID 173344049
ethenesulfonic acid;2-methylbuta-1,3-diene
CID 162209988
(2Z)-penta-2,4-diene-2-sulfonic acid
CID 18761983
methanesulfonic acid;prop-2-enoic acid
CID 87706639
(3E)-3,4-dimethylhexa-3,5-dien-2-one
CID 45085191
but-3-en-2-one;dimethyl-methylidene-oxo-λ6-sulfane
CID 159903560
1-oxo-3-(3-oxoprop-1-en-2-ylamino)but-2-ene-2-sulfonic acid
CID 174644561
ethane;3-ethenyl-4-methylhexa-1,3,5-triene
CID 162531355
3-methylpenta-2,4-dien-2-amine
CID 141358440
(2E)-2-ethenyl-3-methylpenta-2,4-dien-1-amine
CID 142018052

Frequently Asked Questions

What is the IUPAC name of (3E)-4-methylhexa-1,3,5-triene-3-sulfonic acid?
The IUPAC name of (3E)-4-methylhexa-1,3,5-triene-3-sulfonic acid (CID 143434428) is (3E)-4-methylhexa-1,3,5-triene-3-sulfonic acid.
What is the SMILES notation for (3E)-4-methylhexa-1,3,5-triene-3-sulfonic acid?
The canonical SMILES for (3E)-4-methylhexa-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)-4-methylhexa-1,3,5-triene-3-sulfonic acid?
The InChIKey is YILJFOHAFNHAGW-VOTSOKGWSA-N. The full InChI is InChI=1S/C7H10O3S/c1-4-6(3)7(5-2)11(8,9)10/h4-5H,1-2H2,3H3,(H,8,9,10)/b7-6+.
What are the key properties of (3E)-4-methylhexa-1,3,5-triene-3-sulfonic acid?
(3E)-4-methylhexa-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)-4-methylhexa-1,3,5-triene-3-sulfonic acid is sourced from PubChem (CID 143434428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).