CID 136722755

C16H10AsFN2O8S2 — CID 136722755

IUPAC—
SMILESO=S(=O)(O)c1cc(O)c2c(O)c(/N=N/c3cc(F)ccc3[As])c(S(=O)(=O)O)cc2c1
InChIInChI=1S/C16H10AsFN2O8S2/c17-10-2-1-8(18)5-11(10)19-20-15-13(30(26,27)28)4-7-3-9(29(23,24)25)6-12(21)14(7)16(15)22/h1-6,21-22H,(H,23,24,25)(H,26,27,28)/b20-19+
InChIKeyLJEJANQJTZJYCA-FMQUCBEESA-N
MW516.32 g/mol
LogP2.09
Rot. Bonds4

About CID 136722755

CID 136722755 (PubChem CID 136722755) has the molecular formula C16H10AsFN2O8S2 and a molecular weight of 516.32 g/mol.

Molecular Properties

Compound NameCID 136722755
PubChem CID136722755
Molecular FormulaC16H10AsFN2O8S2
Molecular Weight516.32 g/mol
Exact Mass515.91
IUPAC Name—
SMILESO=S(=O)(O)c1cc(O)c2c(O)c(/N=N/c3cc(F)ccc3[As])c(S(=O)(=O)O)cc2c1
InChIInChI=1S/C16H10AsFN2O8S2/c17-10-2-1-8(18)5-11(10)19-20-15-13(30(26,27)28)4-7-3-9(29(23,24)25)6-12(21)14(7)16(15)22/h1-6,21-22H,(H,23,24,25)(H,26,27,28)/b20-19+
InChIKeyLJEJANQJTZJYCA-FMQUCBEESA-N
XLogP2.09
TPSA173.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.32
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

disodium;4,5-dihydroxy-3-[(2-hydroxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid;hydride
CID 173457469
CID 137218003
CID 137218003
CID 137221871
CID 137221871
CID 156592425
CID 156592425
sodium 3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 135421888
trisodium;4,5-dihydroxy-3-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 170919803
4,5-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 4147930
sodium 4,5-dihydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135436511
3-[(4-acetyl-2-sulfophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 137175808
CID 165365866
CID 165365866
trisodium;3-[(2-arsonatophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 172771995
3-[[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-2-sulfophenyl]diazenyl]-4,5-dihydroxy-6-[(4-nitro-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135812913

Frequently Asked Questions

What is the IUPAC name of CID 136722755?
The IUPAC name of CID 136722755 (CID 136722755) is not available.
What is the SMILES notation for CID 136722755?
The canonical SMILES for CID 136722755 is O=S(=O)(O)c1cc(O)c2c(O)c(/N=N/c3cc(F)ccc3[As])c(S(=O)(=O)O)cc2c1.
What is the InChIKey of CID 136722755?
The InChIKey is LJEJANQJTZJYCA-FMQUCBEESA-N. The full InChI is InChI=1S/C16H10AsFN2O8S2/c17-10-2-1-8(18)5-11(10)19-20-15-13(30(26,27)28)4-7-3-9(29(23,24)25)6-12(21)14(7)16(15)22/h1-6,21-22H,(H,23,24,25)(H,26,27,28)/b20-19+.
What are the key properties of CID 136722755?
CID 136722755 has a molecular weight of 516.32 g/mol, XLogP of 2.09, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136722755 is sourced from PubChem (CID 136722755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).