2-(4,4-diaminocyclohexa-1,5-dien-1-yl)benzenesulfonic acid

C12H14N2O3S — CID 88844306

IUPAC2-(4,4-diaminocyclohexa-1,5-dien-1-yl)benzenesulfonic acid
SMILESNC1(N)C=CC(c2ccccc2S(=O)(=O)O)=CC1
InChIInChI=1S/C12H14N2O3S/c13-12(14)7-5-9(6-8-12)10-3-1-2-4-11(10)18(15,16)17/h1-7H,8,13-14H2,(H,15,16,17)
InChIKeyGJCGKMSUHLFBJR-UHFFFAOYSA-N
MW266.32 g/mol
LogP0.89
Rot. Bonds2

About 2-(4,4-diaminocyclohexa-1,5-dien-1-yl)benzenesulfonic acid

2-(4,4-diaminocyclohexa-1,5-dien-1-yl)benzenesulfonic acid (PubChem CID 88844306) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-(4,4-diaminocyclohexa-1,5-dien-1-yl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(4,4-diaminocyclohexa-1,5-dien-1-yl)benzenesulfonic acid
PubChem CID88844306
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name2-(4,4-diaminocyclohexa-1,5-dien-1-yl)benzenesulfonic acid
SMILESNC1(N)C=CC(c2ccccc2S(=O)(=O)O)=CC1
InChIInChI=1S/C12H14N2O3S/c13-12(14)7-5-9(6-8-12)10-3-1-2-4-11(10)18(15,16)17/h1-7H,8,13-14H2,(H,15,16,17)
InChIKeyGJCGKMSUHLFBJR-UHFFFAOYSA-N
XLogP0.89
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 ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-diaminocyclohexa-1,5-dien-1-yl)benzenesulfonic acid?
The IUPAC name of 2-(4,4-diaminocyclohexa-1,5-dien-1-yl)benzenesulfonic acid (CID 88844306) is 2-(4,4-diaminocyclohexa-1,5-dien-1-yl)benzenesulfonic acid.
What is the SMILES notation for 2-(4,4-diaminocyclohexa-1,5-dien-1-yl)benzenesulfonic acid?
The canonical SMILES for 2-(4,4-diaminocyclohexa-1,5-dien-1-yl)benzenesulfonic acid is NC1(N)C=CC(c2ccccc2S(=O)(=O)O)=CC1.
What is the InChIKey of 2-(4,4-diaminocyclohexa-1,5-dien-1-yl)benzenesulfonic acid?
The InChIKey is GJCGKMSUHLFBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c13-12(14)7-5-9(6-8-12)10-3-1-2-4-11(10)18(15,16)17/h1-7H,8,13-14H2,(H,15,16,17).
What are the key properties of 2-(4,4-diaminocyclohexa-1,5-dien-1-yl)benzenesulfonic acid?
2-(4,4-diaminocyclohexa-1,5-dien-1-yl)benzenesulfonic acid has a molecular weight of 266.32 g/mol, XLogP of 0.89, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-diaminocyclohexa-1,5-dien-1-yl)benzenesulfonic acid is sourced from PubChem (CID 88844306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).