5-amino-2-[2-(4-amino-2-sulfophenyl)ethenyl]benzenesulfonic acid;2H-tetrazole;hydrochloride

C15H17ClN6O6S2 — CID 173433011

IUPAC5-amino-2-[2-(4-amino-2-sulfophenyl)ethenyl]benzenesulfonic acid;2H-tetrazole;hydrochloride
SMILESCl.Nc1ccc(C=Cc2ccc(N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.c1nn[nH]n1
InChIInChI=1S/C14H14N2O6S2.CH2N4.ClH/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;1-2-4-5-3-1;/h1-8H,15-16H2,(H,17,18,19)(H,20,21,22);1H,(H,2,3,4,5);1H
InChIKeyRXKLCEJDIDXHQA-UHFFFAOYSA-N
MW476.92 g/mol
LogP1.14
Rot. Bonds4

About 5-amino-2-[2-(4-amino-2-sulfophenyl)ethenyl]benzenesulfonic acid;2H-tetrazole;hydrochloride

5-amino-2-[2-(4-amino-2-sulfophenyl)ethenyl]benzenesulfonic acid;2H-tetrazole;hydrochloride (PubChem CID 173433011) has the molecular formula C15H17ClN6O6S2 and a molecular weight of 476.92 g/mol. Its IUPAC name is 5-amino-2-[2-(4-amino-2-sulfophenyl)ethenyl]benzenesulfonic acid;2H-tetrazole;hydrochloride.

Molecular Properties

Compound Name5-amino-2-[2-(4-amino-2-sulfophenyl)ethenyl]benzenesulfonic acid;2H-tetrazole;hydrochloride
PubChem CID173433011
Molecular FormulaC15H17ClN6O6S2
Molecular Weight476.92 g/mol
Exact Mass476.03
IUPAC Name5-amino-2-[2-(4-amino-2-sulfophenyl)ethenyl]benzenesulfonic acid;2H-tetrazole;hydrochloride
SMILESCl.Nc1ccc(C=Cc2ccc(N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.c1nn[nH]n1
InChIInChI=1S/C14H14N2O6S2.CH2N4.ClH/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;1-2-4-5-3-1;/h1-8H,15-16H2,(H,17,18,19)(H,20,21,22);1H,(H,2,3,4,5);1H
InChIKeyRXKLCEJDIDXHQA-UHFFFAOYSA-N
XLogP1.14
TPSA215.24 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.92
LogP ≤ 51.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'stilbene', '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-amino-2-sulfinooxyphenyl)ethenyl]benzenesulfonic acid
CID 59922448
5-amino-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate
CID 3330285
3-amino-6-[2-(4-amino-2-sulfophenyl)ethenyl]-2-butylbenzenesulfonic acid
CID 175969185
5-amino-2-[2-(4-amino-2-sulfocyclohexa-1,5-dien-1-yl)ethenyl]benzenesulfonic acid
CID 123797883
5-amino-2-[(E)-2-(4-benzamidophenyl)ethenyl]benzenesulfonic acid
CID 19734786
5-amino-2-[2-(4-amino-2-sulfophenyl)ethyl]benzenesulfonic acid
CID 5134319
2H-tetrazole;hydrochloride
CID 67051925
2-[(E)-2-(4-aminophenyl)ethenyl]benzenesulfonic acid
CID 11448748
potassium 5-amino-2-sulfophenolate
CID 101303999

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2-(4-amino-2-sulfophenyl)ethenyl]benzenesulfonic acid;2H-tetrazole;hydrochloride?
The IUPAC name of 5-amino-2-[2-(4-amino-2-sulfophenyl)ethenyl]benzenesulfonic acid;2H-tetrazole;hydrochloride (CID 173433011) is 5-amino-2-[2-(4-amino-2-sulfophenyl)ethenyl]benzenesulfonic acid;2H-tetrazole;hydrochloride.
What is the SMILES notation for 5-amino-2-[2-(4-amino-2-sulfophenyl)ethenyl]benzenesulfonic acid;2H-tetrazole;hydrochloride?
The canonical SMILES for 5-amino-2-[2-(4-amino-2-sulfophenyl)ethenyl]benzenesulfonic acid;2H-tetrazole;hydrochloride is Cl.Nc1ccc(C=Cc2ccc(N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.c1nn[nH]n1.
What is the InChIKey of 5-amino-2-[2-(4-amino-2-sulfophenyl)ethenyl]benzenesulfonic acid;2H-tetrazole;hydrochloride?
The InChIKey is RXKLCEJDIDXHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O6S2.CH2N4.ClH/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;1-2-4-5-3-1;/h1-8H,15-16H2,(H,17,18,19)(H,20,21,22);1H,(H,2,3,4,5);1H.
What are the key properties of 5-amino-2-[2-(4-amino-2-sulfophenyl)ethenyl]benzenesulfonic acid;2H-tetrazole;hydrochloride?
5-amino-2-[2-(4-amino-2-sulfophenyl)ethenyl]benzenesulfonic acid;2H-tetrazole;hydrochloride has a molecular weight of 476.92 g/mol, XLogP of 1.14, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2-(4-amino-2-sulfophenyl)ethenyl]benzenesulfonic acid;2H-tetrazole;hydrochloride is sourced from PubChem (CID 173433011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).