(E,1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-ene-1,3-disulfonic acid

C11H12O6S2 — CID 166683104

IUPAC(E,1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-ene-1,3-disulfonic acid
SMILESC=c1cccc/c1=C(/C=C(\C)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C11H12O6S2/c1-8-5-3-4-6-10(8)11(19(15,16)17)7-9(2)18(12,13)14/h3-7H,1H2,2H3,(H,12,13,14)(H,15,16,17)/b9-7+,11-10+
InChIKeyYVGMNQDAJGFWDD-RJECPTDASA-N
MW304.35 g/mol
LogP-0.12
Rot. Bonds3

About (E,1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-ene-1,3-disulfonic acid

(E,1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-ene-1,3-disulfonic acid (PubChem CID 166683104) has the molecular formula C11H12O6S2 and a molecular weight of 304.35 g/mol. Its IUPAC name is (E,1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-ene-1,3-disulfonic acid.

Molecular Properties

Compound Name(E,1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-ene-1,3-disulfonic acid
PubChem CID166683104
Molecular FormulaC11H12O6S2
Molecular Weight304.35 g/mol
Exact Mass304.01
IUPAC Name(E,1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-ene-1,3-disulfonic acid
SMILESC=c1cccc/c1=C(/C=C(\C)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C11H12O6S2/c1-8-5-3-4-6-10(8)11(19(15,16)17)7-9(2)18(12,13)14/h3-7H,1H2,2H3,(H,12,13,14)(H,15,16,17)/b9-7+,11-10+
InChIKeyYVGMNQDAJGFWDD-RJECPTDASA-N
XLogP-0.12
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-ene-1,3-disulfonic acid?
The IUPAC name of (E,1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-ene-1,3-disulfonic acid (CID 166683104) is (E,1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-ene-1,3-disulfonic acid.
What is the SMILES notation for (E,1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-ene-1,3-disulfonic acid?
The canonical SMILES for (E,1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-ene-1,3-disulfonic acid is C=c1cccc/c1=C(/C=C(\C)S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of (E,1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-ene-1,3-disulfonic acid?
The InChIKey is YVGMNQDAJGFWDD-RJECPTDASA-N. The full InChI is InChI=1S/C11H12O6S2/c1-8-5-3-4-6-10(8)11(19(15,16)17)7-9(2)18(12,13)14/h3-7H,1H2,2H3,(H,12,13,14)(H,15,16,17)/b9-7+,11-10+.
What are the key properties of (E,1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-ene-1,3-disulfonic acid?
(E,1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-ene-1,3-disulfonic acid has a molecular weight of 304.35 g/mol, XLogP of -0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-ene-1,3-disulfonic acid is sourced from PubChem (CID 166683104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).