1-amino-4-phenylcyclohexa-2,4-diene-1-sulfonic acid

C12H13NO3S — CID 87891223

IUPAC1-amino-4-phenylcyclohexa-2,4-diene-1-sulfonic acid
SMILESNC1(S(=O)(=O)O)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C12H13NO3S/c13-12(17(14,15)16)8-6-11(7-9-12)10-4-2-1-3-5-10/h1-8H,9,13H2,(H,14,15,16)
InChIKeyVHUIREOBMXEQNF-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.57
Rot. Bonds2

About 1-amino-4-phenylcyclohexa-2,4-diene-1-sulfonic acid

1-amino-4-phenylcyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 87891223) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 1-amino-4-phenylcyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name1-amino-4-phenylcyclohexa-2,4-diene-1-sulfonic acid
PubChem CID87891223
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name1-amino-4-phenylcyclohexa-2,4-diene-1-sulfonic acid
SMILESNC1(S(=O)(=O)O)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C12H13NO3S/c13-12(17(14,15)16)8-6-11(7-9-12)10-4-2-1-3-5-10/h1-8H,9,13H2,(H,14,15,16)
InChIKeyVHUIREOBMXEQNF-UHFFFAOYSA-N
XLogP1.57
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-amino-4-phenylcyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 1-amino-4-phenylcyclohexa-2,4-diene-1-sulfonic acid (CID 87891223) is 1-amino-4-phenylcyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 1-amino-4-phenylcyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 1-amino-4-phenylcyclohexa-2,4-diene-1-sulfonic acid is NC1(S(=O)(=O)O)C=CC(c2ccccc2)=CC1.
What is the InChIKey of 1-amino-4-phenylcyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is VHUIREOBMXEQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c13-12(17(14,15)16)8-6-11(7-9-12)10-4-2-1-3-5-10/h1-8H,9,13H2,(H,14,15,16).
What are the key properties of 1-amino-4-phenylcyclohexa-2,4-diene-1-sulfonic acid?
1-amino-4-phenylcyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 251.31 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-phenylcyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 87891223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).