5-amino-2-[2-(4-amino-2-sulfocyclohexa-1,5-dien-1-yl)ethenyl]benzenesulfonic acid

C14H16N2O6S2 — CID 123797883

IUPAC5-amino-2-[2-(4-amino-2-sulfocyclohexa-1,5-dien-1-yl)ethenyl]benzenesulfonic acid
SMILESNc1ccc(C=CC2=C(S(=O)(=O)O)CC(N)C=C2)c(S(=O)(=O)O)c1
InChIInChI=1S/C14H16N2O6S2/c15-11-5-3-9(13(7-11)23(17,18)19)1-2-10-4-6-12(16)8-14(10)24(20,21)22/h1-7,12H,8,15-16H2,(H,17,18,19)(H,20,21,22)
InChIKeyNTFMDVCCOXUHKM-UHFFFAOYSA-N
MW372.42 g/mol
LogP0.96
Rot. Bonds4

About 5-amino-2-[2-(4-amino-2-sulfocyclohexa-1,5-dien-1-yl)ethenyl]benzenesulfonic acid

5-amino-2-[2-(4-amino-2-sulfocyclohexa-1,5-dien-1-yl)ethenyl]benzenesulfonic acid (PubChem CID 123797883) has the molecular formula C14H16N2O6S2 and a molecular weight of 372.42 g/mol. Its IUPAC name is 5-amino-2-[2-(4-amino-2-sulfocyclohexa-1,5-dien-1-yl)ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-amino-2-[2-(4-amino-2-sulfocyclohexa-1,5-dien-1-yl)ethenyl]benzenesulfonic acid
PubChem CID123797883
Molecular FormulaC14H16N2O6S2
Molecular Weight372.42 g/mol
Exact Mass372.04
IUPAC Name5-amino-2-[2-(4-amino-2-sulfocyclohexa-1,5-dien-1-yl)ethenyl]benzenesulfonic acid
SMILESNc1ccc(C=CC2=C(S(=O)(=O)O)CC(N)C=C2)c(S(=O)(=O)O)c1
InChIInChI=1S/C14H16N2O6S2/c15-11-5-3-9(13(7-11)23(17,18)19)1-2-10-4-6-12(16)8-14(10)24(20,21)22/h1-7,12H,8,15-16H2,(H,17,18,19)(H,20,21,22)
InChIKeyNTFMDVCCOXUHKM-UHFFFAOYSA-N
XLogP0.96
TPSA160.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-[(E)-2-(5-amino-2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 159487607
5-amino-2-[2-(3-aminophenyl)ethenyl]benzenesulfonic acid
CID 172811149
2-amino-5-[2-(4-amino-2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 23755
5-amino-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate
CID 3330285
5-amino-2-[2-(4-amino-2-sulfinooxyphenyl)ethenyl]benzenesulfonic acid
CID 59922448
5-amino-2-[2-(4-amino-2-sulfophenyl)ethenyl]benzenesulfonic acid;2H-tetrazole;hydrochloride
CID 173433011
5-amino-2-[(E)-2-(4-benzamidophenyl)ethenyl]benzenesulfonic acid
CID 19734786
3-amino-6-[2-(4-amino-2-sulfophenyl)ethenyl]-2-butylbenzenesulfonic acid
CID 175969185
2-[(E)-2-(4-aminophenyl)ethenyl]benzenesulfonic acid
CID 11448748
5-amino-2-[(E)-2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate
CID 7152942
5-amino-2-[2-(4-amino-2-sulfophenyl)ethyl]benzenesulfonic acid
CID 5134319
5-(methylamino)-2-[(E)-2-[4-(methylamino)-2-(trihydroxy-λ4-sulfanyl)phenyl]ethenyl]benzenesulfonic acid
CID 21028163

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2-(4-amino-2-sulfocyclohexa-1,5-dien-1-yl)ethenyl]benzenesulfonic acid?
The IUPAC name of 5-amino-2-[2-(4-amino-2-sulfocyclohexa-1,5-dien-1-yl)ethenyl]benzenesulfonic acid (CID 123797883) is 5-amino-2-[2-(4-amino-2-sulfocyclohexa-1,5-dien-1-yl)ethenyl]benzenesulfonic acid.
What is the SMILES notation for 5-amino-2-[2-(4-amino-2-sulfocyclohexa-1,5-dien-1-yl)ethenyl]benzenesulfonic acid?
The canonical SMILES for 5-amino-2-[2-(4-amino-2-sulfocyclohexa-1,5-dien-1-yl)ethenyl]benzenesulfonic acid is Nc1ccc(C=CC2=C(S(=O)(=O)O)CC(N)C=C2)c(S(=O)(=O)O)c1.
What is the InChIKey of 5-amino-2-[2-(4-amino-2-sulfocyclohexa-1,5-dien-1-yl)ethenyl]benzenesulfonic acid?
The InChIKey is NTFMDVCCOXUHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6S2/c15-11-5-3-9(13(7-11)23(17,18)19)1-2-10-4-6-12(16)8-14(10)24(20,21)22/h1-7,12H,8,15-16H2,(H,17,18,19)(H,20,21,22).
What are the key properties of 5-amino-2-[2-(4-amino-2-sulfocyclohexa-1,5-dien-1-yl)ethenyl]benzenesulfonic acid?
5-amino-2-[2-(4-amino-2-sulfocyclohexa-1,5-dien-1-yl)ethenyl]benzenesulfonic acid has a molecular weight of 372.42 g/mol, XLogP of 0.96, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2-(4-amino-2-sulfocyclohexa-1,5-dien-1-yl)ethenyl]benzenesulfonic acid is sourced from PubChem (CID 123797883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).