disodium;2-[(4-ethenylsulfanylphenyl)diazenyl]-8-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-3,6-disulfenatonaphthalen-1-ol

C27H24FN7Na2O6S4 — CID 142090034

IUPACdisodium;2-[(4-ethenylsulfanylphenyl)diazenyl]-8-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-3,6-disulfenatonaphthalen-1-ol
SMILESC=CSc1ccc(/N=N/c2c(S[O-])cc3cc(S[O-])cc(Nc4nc(F)nc(NCCOCCS(=O)(=O)C=C)n4)c3c2O)cc1.[Na+].[Na+]
InChIInChI=1S/C27H26FN7O6S4.2Na/c1-3-42-18-7-5-17(6-8-18)34-35-23-21(44-38)14-16-13-19(43-37)15-20(22(16)24(23)36)30-27-32-25(28)31-26(33-27)29-9-10-41-11-12-45(39,40)4-2;;/h3-8,13-15,36-38H,1-2,9-12H2,(H2,29,30,31,32,33);;/q;2*+1/p-2/b35-34+;;
InChIKeyRPQWHJAAPVNDAA-KGNAMTJXSA-L
MW735.78 g/mol
LogP0.70
Rot. Bonds16

About disodium;2-[(4-ethenylsulfanylphenyl)diazenyl]-8-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-3,6-disulfenatonaphthalen-1-ol

disodium;2-[(4-ethenylsulfanylphenyl)diazenyl]-8-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-3,6-disulfenatonaphthalen-1-ol (PubChem CID 142090034) has the molecular formula C27H24FN7Na2O6S4 and a molecular weight of 735.78 g/mol. Its IUPAC name is disodium;2-[(4-ethenylsulfanylphenyl)diazenyl]-8-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-3,6-disulfenatonaphthalen-1-ol.

Molecular Properties

Compound Namedisodium;2-[(4-ethenylsulfanylphenyl)diazenyl]-8-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-3,6-disulfenatonaphthalen-1-ol
PubChem CID142090034
Molecular FormulaC27H24FN7Na2O6S4
Molecular Weight735.78 g/mol
Exact Mass735.05
IUPAC Namedisodium;2-[(4-ethenylsulfanylphenyl)diazenyl]-8-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-3,6-disulfenatonaphthalen-1-ol
SMILESC=CSc1ccc(/N=N/c2c(S[O-])cc3cc(S[O-])cc(Nc4nc(F)nc(NCCOCCS(=O)(=O)C=C)n4)c3c2O)cc1.[Na+].[Na+]
InChIInChI=1S/C27H26FN7O6S4.2Na/c1-3-42-18-7-5-17(6-8-18)34-35-23-21(44-38)14-16-13-19(43-37)15-20(22(16)24(23)36)30-27-32-25(28)31-26(33-27)29-9-10-41-11-12-45(39,40)4-2;;/h3-8,13-15,36-38H,1-2,9-12H2,(H2,29,30,31,32,33);;/q;2*+1/p-2/b35-34+;;
InChIKeyRPQWHJAAPVNDAA-KGNAMTJXSA-L
XLogP0.70
TPSA197.17 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.78
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;2-[(4-ethenylsulfanylphenyl)diazenyl]-8-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-3,6-disulfenatonaphthalen-1-ol?
The IUPAC name of disodium;2-[(4-ethenylsulfanylphenyl)diazenyl]-8-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-3,6-disulfenatonaphthalen-1-ol (CID 142090034) is disodium;2-[(4-ethenylsulfanylphenyl)diazenyl]-8-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-3,6-disulfenatonaphthalen-1-ol.
What is the SMILES notation for disodium;2-[(4-ethenylsulfanylphenyl)diazenyl]-8-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-3,6-disulfenatonaphthalen-1-ol?
The canonical SMILES for disodium;2-[(4-ethenylsulfanylphenyl)diazenyl]-8-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-3,6-disulfenatonaphthalen-1-ol is C=CSc1ccc(/N=N/c2c(S[O-])cc3cc(S[O-])cc(Nc4nc(F)nc(NCCOCCS(=O)(=O)C=C)n4)c3c2O)cc1.[Na+].[Na+].
What is the InChIKey of disodium;2-[(4-ethenylsulfanylphenyl)diazenyl]-8-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-3,6-disulfenatonaphthalen-1-ol?
The InChIKey is RPQWHJAAPVNDAA-KGNAMTJXSA-L. The full InChI is InChI=1S/C27H26FN7O6S4.2Na/c1-3-42-18-7-5-17(6-8-18)34-35-23-21(44-38)14-16-13-19(43-37)15-20(22(16)24(23)36)30-27-32-25(28)31-26(33-27)29-9-10-41-11-12-45(39,40)4-2;;/h3-8,13-15,36-38H,1-2,9-12H2,(H2,29,30,31,32,33);;/q;2*+1/p-2/b35-34+;;.
What are the key properties of disodium;2-[(4-ethenylsulfanylphenyl)diazenyl]-8-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-3,6-disulfenatonaphthalen-1-ol?
disodium;2-[(4-ethenylsulfanylphenyl)diazenyl]-8-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-3,6-disulfenatonaphthalen-1-ol has a molecular weight of 735.78 g/mol, XLogP of 0.70, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[(4-ethenylsulfanylphenyl)diazenyl]-8-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-3,6-disulfenatonaphthalen-1-ol is sourced from PubChem (CID 142090034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).