4-[(1-sulfinooxynaphthalen-2-yl)diazenyl]naphthalene-1-sulfonic acid

C20H14N2O6S2 — CID 175468224

IUPAC4-[(1-sulfinooxynaphthalen-2-yl)diazenyl]naphthalene-1-sulfonic acid
SMILESO=S(O)Oc1c(/N=N/c2ccc(S(=O)(=O)O)c3ccccc23)ccc2ccccc12
InChIInChI=1S/C20H14N2O6S2/c23-29(24)28-20-14-6-2-1-5-13(14)9-10-18(20)22-21-17-11-12-19(30(25,26)27)16-8-4-3-7-15(16)17/h1-12H,(H,23,24)(H,25,26,27)/b22-21+
InChIKeyRQFSENYFXWDRSI-QURGRASLSA-N
MW442.47 g/mol
LogP5.17
Rot. Bonds5

About 4-[(1-sulfinooxynaphthalen-2-yl)diazenyl]naphthalene-1-sulfonic acid

4-[(1-sulfinooxynaphthalen-2-yl)diazenyl]naphthalene-1-sulfonic acid (PubChem CID 175468224) has the molecular formula C20H14N2O6S2 and a molecular weight of 442.47 g/mol. Its IUPAC name is 4-[(1-sulfinooxynaphthalen-2-yl)diazenyl]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-[(1-sulfinooxynaphthalen-2-yl)diazenyl]naphthalene-1-sulfonic acid
PubChem CID175468224
Molecular FormulaC20H14N2O6S2
Molecular Weight442.47 g/mol
Exact Mass442.03
IUPAC Name4-[(1-sulfinooxynaphthalen-2-yl)diazenyl]naphthalene-1-sulfonic acid
SMILESO=S(O)Oc1c(/N=N/c2ccc(S(=O)(=O)O)c3ccccc23)ccc2ccccc12
InChIInChI=1S/C20H14N2O6S2/c23-29(24)28-20-14-6-2-1-5-13(14)9-10-18(20)22-21-17-11-12-19(30(25,26)27)16-8-4-3-7-15(16)17/h1-12H,(H,23,24)(H,25,26,27)/b22-21+
InChIKeyRQFSENYFXWDRSI-QURGRASLSA-N
XLogP5.17
TPSA125.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.47
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 137242223
CID 137242223
(2-hydroxynaphthalen-1-yl) hydrogen sulfite
CID 57100995
magnesium;hydride;phenanthrene-1-sulfonic acid
CID 174836310
8-[(4-hydroxynaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid
CID 4189423
naphthalene-1-sulfonic acid
CID 158712346
CID 172685149
CID 172685149
4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
CID 19238
CID 175114374
CID 175114374
formaldehyde;phenanthrene-1-sulfonic acid
CID 159142763
4-hydroxynaphthalene-1-sulfonic acid
CID 6791
CID 87877281
CID 87877281
aluminum naphthalene-1-sulfonic acid
CID 19753639

Frequently Asked Questions

What is the IUPAC name of 4-[(1-sulfinooxynaphthalen-2-yl)diazenyl]naphthalene-1-sulfonic acid?
The IUPAC name of 4-[(1-sulfinooxynaphthalen-2-yl)diazenyl]naphthalene-1-sulfonic acid (CID 175468224) is 4-[(1-sulfinooxynaphthalen-2-yl)diazenyl]naphthalene-1-sulfonic acid.
What is the SMILES notation for 4-[(1-sulfinooxynaphthalen-2-yl)diazenyl]naphthalene-1-sulfonic acid?
The canonical SMILES for 4-[(1-sulfinooxynaphthalen-2-yl)diazenyl]naphthalene-1-sulfonic acid is O=S(O)Oc1c(/N=N/c2ccc(S(=O)(=O)O)c3ccccc23)ccc2ccccc12.
What is the InChIKey of 4-[(1-sulfinooxynaphthalen-2-yl)diazenyl]naphthalene-1-sulfonic acid?
The InChIKey is RQFSENYFXWDRSI-QURGRASLSA-N. The full InChI is InChI=1S/C20H14N2O6S2/c23-29(24)28-20-14-6-2-1-5-13(14)9-10-18(20)22-21-17-11-12-19(30(25,26)27)16-8-4-3-7-15(16)17/h1-12H,(H,23,24)(H,25,26,27)/b22-21+.
What are the key properties of 4-[(1-sulfinooxynaphthalen-2-yl)diazenyl]naphthalene-1-sulfonic acid?
4-[(1-sulfinooxynaphthalen-2-yl)diazenyl]naphthalene-1-sulfonic acid has a molecular weight of 442.47 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-sulfinooxynaphthalen-2-yl)diazenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 175468224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).