CID 165365866

C16H12AsN2O11S2 — CID 165365866

IUPAC—
SMILESO=[As](O)Oc1ccccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O
InChIInChI=1S/C16H12AsN2O11S2/c20-11-7-9(31(24,25)26)5-8-6-13(32(27,28)29)15(16(21)14(8)11)19-18-10-3-1-2-4-12(10)30-17(22)23/h1-7,20-21H,(H,22,23)(H,24,25,26)(H,27,28,29)/b19-18+
InChIKeyYVXIPGGVYFIYMQ-VHEBQXMUSA-N
MW547.33 g/mol
LogP1.95
Rot. Bonds6

About CID 165365866

CID 165365866 (PubChem CID 165365866) has the molecular formula C16H12AsN2O11S2 and a molecular weight of 547.33 g/mol.

Molecular Properties

Compound NameCID 165365866
PubChem CID165365866
Molecular FormulaC16H12AsN2O11S2
Molecular Weight547.33 g/mol
Exact Mass546.91
IUPAC Name—
SMILESO=[As](O)Oc1ccccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O
InChIInChI=1S/C16H12AsN2O11S2/c20-11-7-9(31(24,25)26)5-8-6-13(32(27,28)29)15(16(21)14(8)11)19-18-10-3-1-2-4-12(10)30-17(22)23/h1-7,20-21H,(H,22,23)(H,24,25,26)(H,27,28,29)/b19-18+
InChIKeyYVXIPGGVYFIYMQ-VHEBQXMUSA-N
XLogP1.95
TPSA220.45 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.33
LogP ≤ 51.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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
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
trisodium;3-[(2-arsonatophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 172771995
CID 137221871
CID 137221871
CID 156592425
CID 156592425
CID 136722755
CID 136722755
trisodium;4,5-dihydroxy-3-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 170919803
CID 137218003
CID 137218003
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
3-[(4-acetyl-2-sulfophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 137175808
3-[[4-[[4-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methylphenyl]diazenyl]phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 163479138

Frequently Asked Questions

What is the IUPAC name of CID 165365866?
The IUPAC name of CID 165365866 (CID 165365866) is not available.
What is the SMILES notation for CID 165365866?
The canonical SMILES for CID 165365866 is O=[As](O)Oc1ccccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O.
What is the InChIKey of CID 165365866?
The InChIKey is YVXIPGGVYFIYMQ-VHEBQXMUSA-N. The full InChI is InChI=1S/C16H12AsN2O11S2/c20-11-7-9(31(24,25)26)5-8-6-13(32(27,28)29)15(16(21)14(8)11)19-18-10-3-1-2-4-12(10)30-17(22)23/h1-7,20-21H,(H,22,23)(H,24,25,26)(H,27,28,29)/b19-18+.
What are the key properties of CID 165365866?
CID 165365866 has a molecular weight of 547.33 g/mol, XLogP of 1.95, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165365866 is sourced from PubChem (CID 165365866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).