3-[(4-acetyl-2-sulfophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid

C18H14N2O12S3 — CID 137175808

IUPAC3-[(4-acetyl-2-sulfophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
SMILESCC(=O)c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)c(S(=O)(=O)O)c1
InChIInChI=1S/C18H14N2O12S3/c1-8(21)9-2-3-12(14(5-9)34(27,28)29)19-20-17-15(35(30,31)32)6-10-4-11(33(24,25)26)7-13(22)16(10)18(17)23/h2-7,22-23H,1H3,(H,24,25,26)(H,27,28,29)(H,30,31,32)/b20-19+
InChIKeyDAVZKULJBOKTKS-FMQUCBEESA-N
MW546.51 g/mol
LogP2.61
Rot. Bonds6

About 3-[(4-acetyl-2-sulfophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid

3-[(4-acetyl-2-sulfophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid (PubChem CID 137175808) has the molecular formula C18H14N2O12S3 and a molecular weight of 546.51 g/mol. Its IUPAC name is 3-[(4-acetyl-2-sulfophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name3-[(4-acetyl-2-sulfophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
PubChem CID137175808
Molecular FormulaC18H14N2O12S3
Molecular Weight546.51 g/mol
Exact Mass545.97
IUPAC Name3-[(4-acetyl-2-sulfophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
SMILESCC(=O)c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)c(S(=O)(=O)O)c1
InChIInChI=1S/C18H14N2O12S3/c1-8(21)9-2-3-12(14(5-9)34(27,28)29)19-20-17-15(35(30,31)32)6-10-4-11(33(24,25)26)7-13(22)16(10)18(17)23/h2-7,22-23H,1H3,(H,24,25,26)(H,27,28,29)(H,30,31,32)/b20-19+
InChIKeyDAVZKULJBOKTKS-FMQUCBEESA-N
XLogP2.61
TPSA245.36 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.51
LogP ≤ 52.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

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
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
CID 137221871
CID 137221871
CID 156592425
CID 156592425
trisodium;4,5-dihydroxy-3-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 170919803
sodium 3-[(4-acetamidophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 135421961
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
CID 136722755
CID 136722755
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

Frequently Asked Questions

What is the IUPAC name of 3-[(4-acetyl-2-sulfophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid?
The IUPAC name of 3-[(4-acetyl-2-sulfophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid (CID 137175808) is 3-[(4-acetyl-2-sulfophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid.
What is the SMILES notation for 3-[(4-acetyl-2-sulfophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid?
The canonical SMILES for 3-[(4-acetyl-2-sulfophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid is CC(=O)c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)c(S(=O)(=O)O)c1.
What is the InChIKey of 3-[(4-acetyl-2-sulfophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid?
The InChIKey is DAVZKULJBOKTKS-FMQUCBEESA-N. The full InChI is InChI=1S/C18H14N2O12S3/c1-8(21)9-2-3-12(14(5-9)34(27,28)29)19-20-17-15(35(30,31)32)6-10-4-11(33(24,25)26)7-13(22)16(10)18(17)23/h2-7,22-23H,1H3,(H,24,25,26)(H,27,28,29)(H,30,31,32)/b20-19+.
What are the key properties of 3-[(4-acetyl-2-sulfophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid?
3-[(4-acetyl-2-sulfophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 546.51 g/mol, XLogP of 2.61, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-acetyl-2-sulfophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 137175808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).