propyl 4-amino-1-hydroxycyclohexa-2,4-diene-1-sulfonate

C9H15NO4S — CID 19822906

IUPACpropyl 4-amino-1-hydroxycyclohexa-2,4-diene-1-sulfonate
SMILESCCCOS(=O)(=O)C1(O)C=CC(N)=CC1
InChIInChI=1S/C9H15NO4S/c1-2-7-14-15(12,13)9(11)5-3-8(10)4-6-9/h3-5,11H,2,6-7,10H2,1H3
InChIKeyCOBUMNILYIXXLP-UHFFFAOYSA-N
MW233.29 g/mol
LogP0.23
Rot. Bonds4

About propyl 4-amino-1-hydroxycyclohexa-2,4-diene-1-sulfonate

propyl 4-amino-1-hydroxycyclohexa-2,4-diene-1-sulfonate (PubChem CID 19822906) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is propyl 4-amino-1-hydroxycyclohexa-2,4-diene-1-sulfonate.

Molecular Properties

Compound Namepropyl 4-amino-1-hydroxycyclohexa-2,4-diene-1-sulfonate
PubChem CID19822906
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Namepropyl 4-amino-1-hydroxycyclohexa-2,4-diene-1-sulfonate
SMILESCCCOS(=O)(=O)C1(O)C=CC(N)=CC1
InChIInChI=1S/C9H15NO4S/c1-2-7-14-15(12,13)9(11)5-3-8(10)4-6-9/h3-5,11H,2,6-7,10H2,1H3
InChIKeyCOBUMNILYIXXLP-UHFFFAOYSA-N
XLogP0.23
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl 4-amino-1-hydroxycyclohexa-2,4-diene-1-sulfonate?
The IUPAC name of propyl 4-amino-1-hydroxycyclohexa-2,4-diene-1-sulfonate (CID 19822906) is propyl 4-amino-1-hydroxycyclohexa-2,4-diene-1-sulfonate.
What is the SMILES notation for propyl 4-amino-1-hydroxycyclohexa-2,4-diene-1-sulfonate?
The canonical SMILES for propyl 4-amino-1-hydroxycyclohexa-2,4-diene-1-sulfonate is CCCOS(=O)(=O)C1(O)C=CC(N)=CC1.
What is the InChIKey of propyl 4-amino-1-hydroxycyclohexa-2,4-diene-1-sulfonate?
The InChIKey is COBUMNILYIXXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4S/c1-2-7-14-15(12,13)9(11)5-3-8(10)4-6-9/h3-5,11H,2,6-7,10H2,1H3.
What are the key properties of propyl 4-amino-1-hydroxycyclohexa-2,4-diene-1-sulfonate?
propyl 4-amino-1-hydroxycyclohexa-2,4-diene-1-sulfonate has a molecular weight of 233.29 g/mol, XLogP of 0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-amino-1-hydroxycyclohexa-2,4-diene-1-sulfonate is sourced from PubChem (CID 19822906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).