1,4-diamino-4-phenylcyclohexa-2,5-diene-1-sulfonic acid

C12H14N2O3S — CID 174565721

IUPAC1,4-diamino-4-phenylcyclohexa-2,5-diene-1-sulfonic acid
SMILESNC1(c2ccccc2)C=CC(N)(S(=O)(=O)O)C=C1
InChIInChI=1S/C12H14N2O3S/c13-11(10-4-2-1-3-5-10)6-8-12(14,9-7-11)18(15,16)17/h1-9H,13-14H2,(H,15,16,17)
InChIKeyQTTRLFULXSFPRY-UHFFFAOYSA-N
MW266.32 g/mol
LogP0.51
Rot. Bonds2

About 1,4-diamino-4-phenylcyclohexa-2,5-diene-1-sulfonic acid

1,4-diamino-4-phenylcyclohexa-2,5-diene-1-sulfonic acid (PubChem CID 174565721) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 1,4-diamino-4-phenylcyclohexa-2,5-diene-1-sulfonic acid.

Molecular Properties

Compound Name1,4-diamino-4-phenylcyclohexa-2,5-diene-1-sulfonic acid
PubChem CID174565721
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name1,4-diamino-4-phenylcyclohexa-2,5-diene-1-sulfonic acid
SMILESNC1(c2ccccc2)C=CC(N)(S(=O)(=O)O)C=C1
InChIInChI=1S/C12H14N2O3S/c13-11(10-4-2-1-3-5-10)6-8-12(14,9-7-11)18(15,16)17/h1-9H,13-14H2,(H,15,16,17)
InChIKeyQTTRLFULXSFPRY-UHFFFAOYSA-N
XLogP0.51
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 ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5-diamino-5-phenylcyclohexa-1,3-diene-1-sulfonic acid
CID 141464042
phenol;sulfamic acid
CID 20568806
chlorobenzene;sulfamic acid
CID 70097834
naphthalene;sulfamic acid
CID 67895351
1-amino-4-phenylcyclohexa-2,4-diene-1-sulfonic acid
CID 87891223
4-amino-2,6-ditert-butyl-4-phenylcyclohexa-2,5-dien-1-one
CID 141114191
4-chloro-1-phenylcyclohepta-2,4,6-trien-1-amine
CID 163807139
stilbene;sulfuric acid
CID 67612140
1-amino-4-methoxycyclohexa-2,5-diene-1-sulfonic acid
CID 19774500
1,2-diphenylethene-1,2-diamine;sulfuric acid
CID 70255418
benzenesulfonic acid
CID 87196622
azulene;sulfuric acid
CID 172847947

Frequently Asked Questions

What is the IUPAC name of 1,4-diamino-4-phenylcyclohexa-2,5-diene-1-sulfonic acid?
The IUPAC name of 1,4-diamino-4-phenylcyclohexa-2,5-diene-1-sulfonic acid (CID 174565721) is 1,4-diamino-4-phenylcyclohexa-2,5-diene-1-sulfonic acid.
What is the SMILES notation for 1,4-diamino-4-phenylcyclohexa-2,5-diene-1-sulfonic acid?
The canonical SMILES for 1,4-diamino-4-phenylcyclohexa-2,5-diene-1-sulfonic acid is NC1(c2ccccc2)C=CC(N)(S(=O)(=O)O)C=C1.
What is the InChIKey of 1,4-diamino-4-phenylcyclohexa-2,5-diene-1-sulfonic acid?
The InChIKey is QTTRLFULXSFPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c13-11(10-4-2-1-3-5-10)6-8-12(14,9-7-11)18(15,16)17/h1-9H,13-14H2,(H,15,16,17).
What are the key properties of 1,4-diamino-4-phenylcyclohexa-2,5-diene-1-sulfonic acid?
1,4-diamino-4-phenylcyclohexa-2,5-diene-1-sulfonic acid has a molecular weight of 266.32 g/mol, XLogP of 0.51, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diamino-4-phenylcyclohexa-2,5-diene-1-sulfonic acid is sourced from PubChem (CID 174565721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).