6-(5,7-disulfonaphthalen-2-yl)oxynaphthalene-1,3-disulfonic acid

C20H14O13S4 — CID 166611301

IUPAC6-(5,7-disulfonaphthalen-2-yl)oxynaphthalene-1,3-disulfonic acid
SMILESO=S(=O)(O)c1cc(S(=O)(=O)O)c2ccc(Oc3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3)cc2c1
InChIInChI=1S/C20H14O13S4/c21-34(22,23)15-7-11-5-13(1-3-17(11)19(9-15)36(27,28)29)33-14-2-4-18-12(6-14)8-16(35(24,25)26)10-20(18)37(30,31)32/h1-10H,(H,21,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)
InChIKeyQEOKIQXXXUIYLI-UHFFFAOYSA-N
MW590.59 g/mol
LogP2.77
Rot. Bonds6

About 6-(5,7-disulfonaphthalen-2-yl)oxynaphthalene-1,3-disulfonic acid

6-(5,7-disulfonaphthalen-2-yl)oxynaphthalene-1,3-disulfonic acid (PubChem CID 166611301) has the molecular formula C20H14O13S4 and a molecular weight of 590.59 g/mol. Its IUPAC name is 6-(5,7-disulfonaphthalen-2-yl)oxynaphthalene-1,3-disulfonic acid.

Molecular Properties

Compound Name6-(5,7-disulfonaphthalen-2-yl)oxynaphthalene-1,3-disulfonic acid
PubChem CID166611301
Molecular FormulaC20H14O13S4
Molecular Weight590.59 g/mol
Exact Mass589.93
IUPAC Name6-(5,7-disulfonaphthalen-2-yl)oxynaphthalene-1,3-disulfonic acid
SMILESO=S(=O)(O)c1cc(S(=O)(=O)O)c2ccc(Oc3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3)cc2c1
InChIInChI=1S/C20H14O13S4/c21-34(22,23)15-7-11-5-13(1-3-17(11)19(9-15)36(27,28)29)33-14-2-4-18-12(6-14)8-16(35(24,25)26)10-20(18)37(30,31)32/h1-10H,(H,21,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)
InChIKeyQEOKIQXXXUIYLI-UHFFFAOYSA-N
XLogP2.77
TPSA226.71 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.59
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-(ethylamino)naphthalene-1,3-disulfonic acid
CID 139646524
4-sulfonaphthalene-2,7-dicarboxylic acid;5-(4-sulfophenoxy)benzene-1,3-dicarboxylic acid
CID 87214682
6-(3-sulfopropylamino)naphthalene-1,3-disulfonic acid
CID 138658139
4-(3,6-disulfonaphthalen-1-yl)oxynaphthalene-2,6-disulfonic acid
CID 167215059
naphthalene-2,3,6-trisulfonic acid
CID 42609669
7-aminonaphthalene-1,3-disulfonic acid;tetrahydrate
CID 76962518
CID 87126465
CID 87126465
1,6-NAPHTHALENEDISULFONIC ACID, DISODIUM SALT DIHYDRATE
CID 126960168
7-amino-6-hydroxynaphthalene-1,3-disulfonic acid
CID 22616894
6-[[3-[[3,5-bis[(5,7-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]-5-[(5,7-disulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonic acid
CID 88804635
3-hydroxy-5,7-disulfonaphthalene-2-carboxylic acid
CID 23422563
6-(5-methyl-3-oxo-1H-pyrazol-2-yl)naphthalene-1,3-disulfonic acid
CID 18972255

Frequently Asked Questions

What is the IUPAC name of 6-(5,7-disulfonaphthalen-2-yl)oxynaphthalene-1,3-disulfonic acid?
The IUPAC name of 6-(5,7-disulfonaphthalen-2-yl)oxynaphthalene-1,3-disulfonic acid (CID 166611301) is 6-(5,7-disulfonaphthalen-2-yl)oxynaphthalene-1,3-disulfonic acid.
What is the SMILES notation for 6-(5,7-disulfonaphthalen-2-yl)oxynaphthalene-1,3-disulfonic acid?
The canonical SMILES for 6-(5,7-disulfonaphthalen-2-yl)oxynaphthalene-1,3-disulfonic acid is O=S(=O)(O)c1cc(S(=O)(=O)O)c2ccc(Oc3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3)cc2c1.
What is the InChIKey of 6-(5,7-disulfonaphthalen-2-yl)oxynaphthalene-1,3-disulfonic acid?
The InChIKey is QEOKIQXXXUIYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O13S4/c21-34(22,23)15-7-11-5-13(1-3-17(11)19(9-15)36(27,28)29)33-14-2-4-18-12(6-14)8-16(35(24,25)26)10-20(18)37(30,31)32/h1-10H,(H,21,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32).
What are the key properties of 6-(5,7-disulfonaphthalen-2-yl)oxynaphthalene-1,3-disulfonic acid?
6-(5,7-disulfonaphthalen-2-yl)oxynaphthalene-1,3-disulfonic acid has a molecular weight of 590.59 g/mol, XLogP of 2.77, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5,7-disulfonaphthalen-2-yl)oxynaphthalene-1,3-disulfonic acid is sourced from PubChem (CID 166611301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).