(2Z,4Z)-4-methylhepta-2,4,6-triene-1-sulfonic acid

C8H12O3S — CID 90448370

IUPAC(2Z,4Z)-4-methylhepta-2,4,6-triene-1-sulfonic acid
SMILESC=C/C=C(C)\C=C/CS(=O)(=O)O
InChIInChI=1S/C8H12O3S/c1-3-5-8(2)6-4-7-12(9,10)11/h3-6H,1,7H2,2H3,(H,9,10,11)/b6-4-,8-5-
InChIKeyOPLZZMDAYMERKE-VXWIUBPCSA-N
MW188.25 g/mol
LogP1.56
Rot. Bonds4

About (2Z,4Z)-4-methylhepta-2,4,6-triene-1-sulfonic acid

(2Z,4Z)-4-methylhepta-2,4,6-triene-1-sulfonic acid (PubChem CID 90448370) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is (2Z,4Z)-4-methylhepta-2,4,6-triene-1-sulfonic acid.

Molecular Properties

Compound Name(2Z,4Z)-4-methylhepta-2,4,6-triene-1-sulfonic acid
PubChem CID90448370
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Name(2Z,4Z)-4-methylhepta-2,4,6-triene-1-sulfonic acid
SMILESC=C/C=C(C)\C=C/CS(=O)(=O)O
InChIInChI=1S/C8H12O3S/c1-3-5-8(2)6-4-7-12(9,10)11/h3-6H,1,7H2,2H3,(H,9,10,11)/b6-4-,8-5-
InChIKeyOPLZZMDAYMERKE-VXWIUBPCSA-N
XLogP1.56
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 51.56
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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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-4-methylhepta-2,4,6-triene-1-sulfonic acid?
The IUPAC name of (2Z,4Z)-4-methylhepta-2,4,6-triene-1-sulfonic acid (CID 90448370) is (2Z,4Z)-4-methylhepta-2,4,6-triene-1-sulfonic acid.
What is the SMILES notation for (2Z,4Z)-4-methylhepta-2,4,6-triene-1-sulfonic acid?
The canonical SMILES for (2Z,4Z)-4-methylhepta-2,4,6-triene-1-sulfonic acid is C=C/C=C(C)\C=C/CS(=O)(=O)O.
What is the InChIKey of (2Z,4Z)-4-methylhepta-2,4,6-triene-1-sulfonic acid?
The InChIKey is OPLZZMDAYMERKE-VXWIUBPCSA-N. The full InChI is InChI=1S/C8H12O3S/c1-3-5-8(2)6-4-7-12(9,10)11/h3-6H,1,7H2,2H3,(H,9,10,11)/b6-4-,8-5-.
What are the key properties of (2Z,4Z)-4-methylhepta-2,4,6-triene-1-sulfonic acid?
(2Z,4Z)-4-methylhepta-2,4,6-triene-1-sulfonic acid has a molecular weight of 188.25 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-4-methylhepta-2,4,6-triene-1-sulfonic acid is sourced from PubChem (CID 90448370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).