(3Z)-5-aminohexa-1,3,5-triene-2-sulfonic acid;methane

C7H13NO3S — CID 142029072

IUPAC(3Z)-5-aminohexa-1,3,5-triene-2-sulfonic acid;methane
SMILESC.C=C(N)/C=C\C(=C)S(=O)(=O)O
InChIInChI=1S/C6H9NO3S.CH4/c1-5(7)3-4-6(2)11(8,9)10;/h3-4H,1-2,7H2,(H,8,9,10);1H4/b4-3-;
InChIKeyMJMLINGOWYEROH-LNKPDPKZSA-N
MW191.25 g/mol
LogP1.05
Rot. Bonds3

About (3Z)-5-aminohexa-1,3,5-triene-2-sulfonic acid;methane

(3Z)-5-aminohexa-1,3,5-triene-2-sulfonic acid;methane (PubChem CID 142029072) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is (3Z)-5-aminohexa-1,3,5-triene-2-sulfonic acid;methane.

Molecular Properties

Compound Name(3Z)-5-aminohexa-1,3,5-triene-2-sulfonic acid;methane
PubChem CID142029072
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Name(3Z)-5-aminohexa-1,3,5-triene-2-sulfonic acid;methane
SMILESC.C=C(N)/C=C\C(=C)S(=O)(=O)O
InChIInChI=1S/C6H9NO3S.CH4/c1-5(7)3-4-6(2)11(8,9)10;/h3-4H,1-2,7H2,(H,8,9,10);1H4/b4-3-;
InChIKeyMJMLINGOWYEROH-LNKPDPKZSA-N
XLogP1.05
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (3Z)-5-aminohexa-1,3,5-triene-2-sulfonic acid;methane?
The IUPAC name of (3Z)-5-aminohexa-1,3,5-triene-2-sulfonic acid;methane (CID 142029072) is (3Z)-5-aminohexa-1,3,5-triene-2-sulfonic acid;methane.
What is the SMILES notation for (3Z)-5-aminohexa-1,3,5-triene-2-sulfonic acid;methane?
The canonical SMILES for (3Z)-5-aminohexa-1,3,5-triene-2-sulfonic acid;methane is C.C=C(N)/C=C\C(=C)S(=O)(=O)O.
What is the InChIKey of (3Z)-5-aminohexa-1,3,5-triene-2-sulfonic acid;methane?
The InChIKey is MJMLINGOWYEROH-LNKPDPKZSA-N. The full InChI is InChI=1S/C6H9NO3S.CH4/c1-5(7)3-4-6(2)11(8,9)10;/h3-4H,1-2,7H2,(H,8,9,10);1H4/b4-3-;.
What are the key properties of (3Z)-5-aminohexa-1,3,5-triene-2-sulfonic acid;methane?
(3Z)-5-aminohexa-1,3,5-triene-2-sulfonic acid;methane has a molecular weight of 191.25 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-aminohexa-1,3,5-triene-2-sulfonic acid;methane is sourced from PubChem (CID 142029072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).