2,5-diamino-5-phenylcyclohexa-1,3-diene-1-sulfonic acid

C12H14N2O3S — CID 141464042

IUPAC2,5-diamino-5-phenylcyclohexa-1,3-diene-1-sulfonic acid
SMILESNC1=C(S(=O)(=O)O)CC(N)(c2ccccc2)C=C1
InChIInChI=1S/C12H14N2O3S/c13-10-6-7-12(14,8-11(10)18(15,16)17)9-4-2-1-3-5-9/h1-7H,8,13-14H2,(H,15,16,17)
InChIKeyCYKOWMJHWORWOY-UHFFFAOYSA-N
MW266.32 g/mol
LogP0.86
Rot. Bonds2

About 2,5-diamino-5-phenylcyclohexa-1,3-diene-1-sulfonic acid

2,5-diamino-5-phenylcyclohexa-1,3-diene-1-sulfonic acid (PubChem CID 141464042) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 2,5-diamino-5-phenylcyclohexa-1,3-diene-1-sulfonic acid.

Molecular Properties

Compound Name2,5-diamino-5-phenylcyclohexa-1,3-diene-1-sulfonic acid
PubChem CID141464042
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name2,5-diamino-5-phenylcyclohexa-1,3-diene-1-sulfonic acid
SMILESNC1=C(S(=O)(=O)O)CC(N)(c2ccccc2)C=C1
InChIInChI=1S/C12H14N2O3S/c13-10-6-7-12(14,8-11(10)18(15,16)17)9-4-2-1-3-5-9/h1-7H,8,13-14H2,(H,15,16,17)
InChIKeyCYKOWMJHWORWOY-UHFFFAOYSA-N
XLogP0.86
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2,5-diamino-5-phenylcyclohexa-1,3-diene-1-sulfonic acid?
The IUPAC name of 2,5-diamino-5-phenylcyclohexa-1,3-diene-1-sulfonic acid (CID 141464042) is 2,5-diamino-5-phenylcyclohexa-1,3-diene-1-sulfonic acid.
What is the SMILES notation for 2,5-diamino-5-phenylcyclohexa-1,3-diene-1-sulfonic acid?
The canonical SMILES for 2,5-diamino-5-phenylcyclohexa-1,3-diene-1-sulfonic acid is NC1=C(S(=O)(=O)O)CC(N)(c2ccccc2)C=C1.
What is the InChIKey of 2,5-diamino-5-phenylcyclohexa-1,3-diene-1-sulfonic acid?
The InChIKey is CYKOWMJHWORWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c13-10-6-7-12(14,8-11(10)18(15,16)17)9-4-2-1-3-5-9/h1-7H,8,13-14H2,(H,15,16,17).
What are the key properties of 2,5-diamino-5-phenylcyclohexa-1,3-diene-1-sulfonic acid?
2,5-diamino-5-phenylcyclohexa-1,3-diene-1-sulfonic acid has a molecular weight of 266.32 g/mol, XLogP of 0.86, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diamino-5-phenylcyclohexa-1,3-diene-1-sulfonic acid is sourced from PubChem (CID 141464042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).