azane;2-[(1-sulfonaphthalen-2-yl)methyl]naphthalene-1-sulfonic acid

C21H22N2O6S2 — CID 138400262

IUPACazane;2-[(1-sulfonaphthalen-2-yl)methyl]naphthalene-1-sulfonic acid
SMILESN.N.O=S(=O)(O)c1c(Cc2ccc3ccccc3c2S(=O)(=O)O)ccc2ccccc12
InChIInChI=1S/C21H16O6S2.2H3N/c22-28(23,24)20-16(11-9-14-5-1-3-7-18(14)20)13-17-12-10-15-6-2-4-8-19(15)21(17)29(25,26)27;;/h1-12H,13H2,(H,22,23,24)(H,25,26,27);2*1H3
InChIKeyIYAZIAWDRDGKKX-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.40
Rot. Bonds4

About azane;2-[(1-sulfonaphthalen-2-yl)methyl]naphthalene-1-sulfonic acid

azane;2-[(1-sulfonaphthalen-2-yl)methyl]naphthalene-1-sulfonic acid (PubChem CID 138400262) has the molecular formula C21H22N2O6S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is azane;2-[(1-sulfonaphthalen-2-yl)methyl]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Nameazane;2-[(1-sulfonaphthalen-2-yl)methyl]naphthalene-1-sulfonic acid
PubChem CID138400262
Molecular FormulaC21H22N2O6S2
Molecular Weight462.55 g/mol
Exact Mass462.09
IUPAC Nameazane;2-[(1-sulfonaphthalen-2-yl)methyl]naphthalene-1-sulfonic acid
SMILESN.N.O=S(=O)(O)c1c(Cc2ccc3ccccc3c2S(=O)(=O)O)ccc2ccccc12
InChIInChI=1S/C21H16O6S2.2H3N/c22-28(23,24)20-16(11-9-14-5-1-3-7-18(14)20)13-17-12-10-15-6-2-4-8-19(15)21(17)29(25,26)27;;/h1-12H,13H2,(H,22,23,24)(H,25,26,27);2*1H3
InChIKeyIYAZIAWDRDGKKX-UHFFFAOYSA-N
XLogP4.40
TPSA178.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(mu-((3,3'-Methylenebis(2-naphthalenesulfonato-kappaO))(2-)))diphenyldimercury
CID 16683105
Dinonylnaphthalenesulfonic acid
CID 93829
Naphthalenedisulfonic acid, dinonyl-
CID 108907
Naphthalenesulfonic acid, dinonyl-, barium salt (2:1)
CID 160104
2,2'-((1,1'-Biphenyl)-4,4'-diyldi-(1E)-2,1-ethenediyl)bis(benzenesulfonic acid)
CID 1712029
Naphthalenesulfonic acid, dinonyl-, zinc salt (2:1)
CID 18401379
Naphthalenesulfonic acid, dibutyl-, sodium salt (1:1)
CID 23662405
Sodium diisopropylnaphthalenesulphonate
CID 162217
Sodium 2,3-diisopropylnaphthalene-1-sulfonate
CID 23696338
2-Anthracenesulfonic acid
CID 3014880
Naphthalenesulfonic acid, dinonyl-, magnesium salt (2:1)
CID 168746
Calcium bis(dinonylnaphthalenesulphonate)
CID 19787549

Frequently Asked Questions

What is the IUPAC name of azane;2-[(1-sulfonaphthalen-2-yl)methyl]naphthalene-1-sulfonic acid?
The IUPAC name of azane;2-[(1-sulfonaphthalen-2-yl)methyl]naphthalene-1-sulfonic acid (CID 138400262) is azane;2-[(1-sulfonaphthalen-2-yl)methyl]naphthalene-1-sulfonic acid.
What is the SMILES notation for azane;2-[(1-sulfonaphthalen-2-yl)methyl]naphthalene-1-sulfonic acid?
The canonical SMILES for azane;2-[(1-sulfonaphthalen-2-yl)methyl]naphthalene-1-sulfonic acid is N.N.O=S(=O)(O)c1c(Cc2ccc3ccccc3c2S(=O)(=O)O)ccc2ccccc12.
What is the InChIKey of azane;2-[(1-sulfonaphthalen-2-yl)methyl]naphthalene-1-sulfonic acid?
The InChIKey is IYAZIAWDRDGKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O6S2.2H3N/c22-28(23,24)20-16(11-9-14-5-1-3-7-18(14)20)13-17-12-10-15-6-2-4-8-19(15)21(17)29(25,26)27;;/h1-12H,13H2,(H,22,23,24)(H,25,26,27);2*1H3.
What are the key properties of azane;2-[(1-sulfonaphthalen-2-yl)methyl]naphthalene-1-sulfonic acid?
azane;2-[(1-sulfonaphthalen-2-yl)methyl]naphthalene-1-sulfonic acid has a molecular weight of 462.55 g/mol, XLogP of 4.40, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-[(1-sulfonaphthalen-2-yl)methyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 138400262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).