[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl] 2-sulfooxyethanesulfinate

C11H10Cl2N4O6S2 — CID 54237393

IUPAC[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl] 2-sulfooxyethanesulfinate
SMILESO=S(CCOS(=O)(=O)O)Oc1ccc(Nc2nc(Cl)nc(Cl)n2)cc1
InChIInChI=1S/C11H10Cl2N4O6S2/c12-9-15-10(13)17-11(16-9)14-7-1-3-8(4-2-7)23-24(18)6-5-22-25(19,20)21/h1-4H,5-6H2,(H,19,20,21)(H,14,15,16,17)
InChIKeyQNNNPENQPZPFCQ-UHFFFAOYSA-N
MW429.26 g/mol
LogP1.78
Rot. Bonds8

About [4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl] 2-sulfooxyethanesulfinate

[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl] 2-sulfooxyethanesulfinate (PubChem CID 54237393) has the molecular formula C11H10Cl2N4O6S2 and a molecular weight of 429.26 g/mol. Its IUPAC name is [4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl] 2-sulfooxyethanesulfinate.

Molecular Properties

Compound Name[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl] 2-sulfooxyethanesulfinate
PubChem CID54237393
Molecular FormulaC11H10Cl2N4O6S2
Molecular Weight429.26 g/mol
Exact Mass427.94
IUPAC Name[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl] 2-sulfooxyethanesulfinate
SMILESO=S(CCOS(=O)(=O)O)Oc1ccc(Nc2nc(Cl)nc(Cl)n2)cc1
InChIInChI=1S/C11H10Cl2N4O6S2/c12-9-15-10(13)17-11(16-9)14-7-1-3-8(4-2-7)23-24(18)6-5-22-25(19,20)21/h1-4H,5-6H2,(H,19,20,21)(H,14,15,16,17)
InChIKeyQNNNPENQPZPFCQ-UHFFFAOYSA-N
XLogP1.78
TPSA140.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.26
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-Amino-6-chloro-1,3,5-triazin-2-yl)amino]phenol
CID 72547280
4-[(4,6-Dichloro-1,3,5-triazin-2-yl)amino]phenol
CID 20312244
2-[[4-[2-(Ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
CID 22979209
N-[2-[[4-(4-hydroxyanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethyl]ethanesulfonamide
CID 22979218
N-[2-[[4-[bis(2-hydroxyethyl)amino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethyl]ethanesulfonamide
CID 22979220
[4-[(4,6-Dichloro-1,3,5-triazin-2-yl)amino]phenyl] sulfite
CID 56978377
4-[[4-[(1,1-Dioxothiolan-3-yl)amino]-6-ethoxy-1,3,5-triazin-2-yl]amino]phenol
CID 58040206
4-[(4-Chloro-6-methoxy-1,3,5-triazin-2-yl)amino]phenol
CID 59860984
Phenyl 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate
CID 140189641
1-(N-(4,6-dichloro-1,3,5-triazin-2-yl)-4-hydroxyanilino)butane-1-sulfonic acid
CID 169102982
1-[(4,6-Dichloro-1,3,5-triazin-2-yl)amino]-1-(4-hydroxyanilino)propane-1-sulfonic acid
CID 169102983
3-amino-3-(N-(4,6-dichloro-1,3,5-triazin-2-yl)-4-hydroxyanilino)propane-1-sulfonic acid
CID 175464242

Frequently Asked Questions

What is the IUPAC name of [4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl] 2-sulfooxyethanesulfinate?
The IUPAC name of [4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl] 2-sulfooxyethanesulfinate (CID 54237393) is [4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl] 2-sulfooxyethanesulfinate.
What is the SMILES notation for [4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl] 2-sulfooxyethanesulfinate?
The canonical SMILES for [4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl] 2-sulfooxyethanesulfinate is O=S(CCOS(=O)(=O)O)Oc1ccc(Nc2nc(Cl)nc(Cl)n2)cc1.
What is the InChIKey of [4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl] 2-sulfooxyethanesulfinate?
The InChIKey is QNNNPENQPZPFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N4O6S2/c12-9-15-10(13)17-11(16-9)14-7-1-3-8(4-2-7)23-24(18)6-5-22-25(19,20)21/h1-4H,5-6H2,(H,19,20,21)(H,14,15,16,17).
What are the key properties of [4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl] 2-sulfooxyethanesulfinate?
[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl] 2-sulfooxyethanesulfinate has a molecular weight of 429.26 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl] 2-sulfooxyethanesulfinate is sourced from PubChem (CID 54237393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).