(3Z,5R)-5-aminohepta-1,3-diene-2-sulfonic acid

C7H13NO3S — CID 90346899

IUPAC(3Z,5R)-5-aminohepta-1,3-diene-2-sulfonic acid
SMILESC=C(/C=C\[C@H](N)CC)S(=O)(=O)O
InChIInChI=1S/C7H13NO3S/c1-3-7(8)5-4-6(2)12(9,10)11/h4-5,7H,2-3,8H2,1H3,(H,9,10,11)/b5-4-/t7-/m1/s1
InChIKeyRXRIHCIMTCZLRU-IQXGSHKSSA-N
MW191.25 g/mol
LogP0.68
Rot. Bonds4

About (3Z,5R)-5-aminohepta-1,3-diene-2-sulfonic acid

(3Z,5R)-5-aminohepta-1,3-diene-2-sulfonic acid (PubChem CID 90346899) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is (3Z,5R)-5-aminohepta-1,3-diene-2-sulfonic acid.

Molecular Properties

Compound Name(3Z,5R)-5-aminohepta-1,3-diene-2-sulfonic acid
PubChem CID90346899
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Name(3Z,5R)-5-aminohepta-1,3-diene-2-sulfonic acid
SMILESC=C(/C=C\[C@H](N)CC)S(=O)(=O)O
InChIInChI=1S/C7H13NO3S/c1-3-7(8)5-4-6(2)12(9,10)11/h4-5,7H,2-3,8H2,1H3,(H,9,10,11)/b5-4-/t7-/m1/s1
InChIKeyRXRIHCIMTCZLRU-IQXGSHKSSA-N
XLogP0.68
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 50.68
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,5R)-5-aminohepta-1,3-diene-2-sulfonic acid?
The IUPAC name of (3Z,5R)-5-aminohepta-1,3-diene-2-sulfonic acid (CID 90346899) is (3Z,5R)-5-aminohepta-1,3-diene-2-sulfonic acid.
What is the SMILES notation for (3Z,5R)-5-aminohepta-1,3-diene-2-sulfonic acid?
The canonical SMILES for (3Z,5R)-5-aminohepta-1,3-diene-2-sulfonic acid is C=C(/C=C\[C@H](N)CC)S(=O)(=O)O.
What is the InChIKey of (3Z,5R)-5-aminohepta-1,3-diene-2-sulfonic acid?
The InChIKey is RXRIHCIMTCZLRU-IQXGSHKSSA-N. The full InChI is InChI=1S/C7H13NO3S/c1-3-7(8)5-4-6(2)12(9,10)11/h4-5,7H,2-3,8H2,1H3,(H,9,10,11)/b5-4-/t7-/m1/s1.
What are the key properties of (3Z,5R)-5-aminohepta-1,3-diene-2-sulfonic acid?
(3Z,5R)-5-aminohepta-1,3-diene-2-sulfonic acid has a molecular weight of 191.25 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5R)-5-aminohepta-1,3-diene-2-sulfonic acid is sourced from PubChem (CID 90346899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).