(E,2S)-2-aminohept-5-ene-1-sulfonic acid

C7H15NO3S — CID 89102470

IUPAC(E,2S)-2-aminohept-5-ene-1-sulfonic acid
SMILESC/C=C/CC[C@H](N)CS(=O)(=O)O
InChIInChI=1S/C7H15NO3S/c1-2-3-4-5-7(8)6-12(9,10)11/h2-3,7H,4-6,8H2,1H3,(H,9,10,11)/b3-2+/t7-/m0/s1
InChIKeyTYNKXIBTNUGCHO-AIYRYJHASA-N
MW193.27 g/mol
LogP0.56
Rot. Bonds5

About (E,2S)-2-aminohept-5-ene-1-sulfonic acid

(E,2S)-2-aminohept-5-ene-1-sulfonic acid (PubChem CID 89102470) has the molecular formula C7H15NO3S and a molecular weight of 193.27 g/mol. Its IUPAC name is (E,2S)-2-aminohept-5-ene-1-sulfonic acid.

Molecular Properties

Compound Name(E,2S)-2-aminohept-5-ene-1-sulfonic acid
PubChem CID89102470
Molecular FormulaC7H15NO3S
Molecular Weight193.27 g/mol
Exact Mass193.08
IUPAC Name(E,2S)-2-aminohept-5-ene-1-sulfonic acid
SMILESC/C=C/CC[C@H](N)CS(=O)(=O)O
InChIInChI=1S/C7H15NO3S/c1-2-3-4-5-7(8)6-12(9,10)11/h2-3,7H,4-6,8H2,1H3,(H,9,10,11)/b3-2+/t7-/m0/s1
InChIKeyTYNKXIBTNUGCHO-AIYRYJHASA-N
XLogP0.56
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2S)-2-aminohept-5-ene-1-sulfonic acid?
The IUPAC name of (E,2S)-2-aminohept-5-ene-1-sulfonic acid (CID 89102470) is (E,2S)-2-aminohept-5-ene-1-sulfonic acid.
What is the SMILES notation for (E,2S)-2-aminohept-5-ene-1-sulfonic acid?
The canonical SMILES for (E,2S)-2-aminohept-5-ene-1-sulfonic acid is C/C=C/CC[C@H](N)CS(=O)(=O)O.
What is the InChIKey of (E,2S)-2-aminohept-5-ene-1-sulfonic acid?
The InChIKey is TYNKXIBTNUGCHO-AIYRYJHASA-N. The full InChI is InChI=1S/C7H15NO3S/c1-2-3-4-5-7(8)6-12(9,10)11/h2-3,7H,4-6,8H2,1H3,(H,9,10,11)/b3-2+/t7-/m0/s1.
What are the key properties of (E,2S)-2-aminohept-5-ene-1-sulfonic acid?
(E,2S)-2-aminohept-5-ene-1-sulfonic acid has a molecular weight of 193.27 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-aminohept-5-ene-1-sulfonic acid is sourced from PubChem (CID 89102470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).