4-(3,6-disulfonaphthalen-1-yl)oxynaphthalene-2,6-disulfonic acid

C20H14O13S4 — CID 167215059

IUPAC4-(3,6-disulfonaphthalen-1-yl)oxynaphthalene-2,6-disulfonic acid
SMILESO=S(=O)(O)c1ccc2c(Oc3cc(S(=O)(=O)O)cc4ccc(S(=O)(=O)O)cc34)cc(S(=O)(=O)O)cc2c1
InChIInChI=1S/C20H14O13S4/c21-34(22,23)13-3-4-17-12(6-13)7-16(37(30,31)32)9-19(17)33-20-10-15(36(27,28)29)5-11-1-2-14(8-18(11)20)35(24,25)26/h1-10H,(H,21,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)
InChIKeyCQDCCZPHDDEHCI-UHFFFAOYSA-N
MW590.59 g/mol
LogP2.77
Rot. Bonds6

About 4-(3,6-disulfonaphthalen-1-yl)oxynaphthalene-2,6-disulfonic acid

4-(3,6-disulfonaphthalen-1-yl)oxynaphthalene-2,6-disulfonic acid (PubChem CID 167215059) has the molecular formula C20H14O13S4 and a molecular weight of 590.59 g/mol. Its IUPAC name is 4-(3,6-disulfonaphthalen-1-yl)oxynaphthalene-2,6-disulfonic acid.

Molecular Properties

Compound Name4-(3,6-disulfonaphthalen-1-yl)oxynaphthalene-2,6-disulfonic acid
PubChem CID167215059
Molecular FormulaC20H14O13S4
Molecular Weight590.59 g/mol
Exact Mass589.93
IUPAC Name4-(3,6-disulfonaphthalen-1-yl)oxynaphthalene-2,6-disulfonic acid
SMILESO=S(=O)(O)c1ccc2c(Oc3cc(S(=O)(=O)O)cc4ccc(S(=O)(=O)O)cc34)cc(S(=O)(=O)O)cc2c1
InChIInChI=1S/C20H14O13S4/c21-34(22,23)13-3-4-17-12(6-13)7-16(37(30,31)32)9-19(17)33-20-10-15(36(27,28)29)5-11-1-2-14(8-18(11)20)35(24,25)26/h1-10H,(H,21,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)
InChIKeyCQDCCZPHDDEHCI-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

5-(6-sulfonaphthalen-1-yl)oxynaphthalene-2-sulfonic acid
CID 174648265
4-[4-[4-(3,6-disulfonaphthalen-1-yl)oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonic acid
CID 88913267
4-[5-(5-hydroxynaphthalen-1-yl)sulfonyloxy-7-sulfonaphthalen-2-yl]sulfonyloxynaphthalene-2,6-disulfonic acid
CID 88760637
CID 87126465
CID 87126465
naphthalene-2,3,6-trisulfonic acid
CID 42609669
6-(5,7-disulfonaphthalen-2-yl)oxynaphthalene-1,3-disulfonic acid
CID 166611301
5-bis(2-ethoxy-6-sulfonaphthalen-1-yl)phosphanyl-6-ethoxynaphthalene-2-sulfonic acid
CID 102442046
8-[(6-sulfonaphthalen-1-yl)methyl]naphthalene-2-sulfonic acid
CID 22833442
10-methoxyanthracene-2-sulfonic acid
CID 18779959
7-(hydroxy-methylidene-oxo-λ6-sulfanyl)-4-(2-oxopropoxy)naphthalene-2-sulfonic acid
CID 143443540
1,6-NAPHTHALENEDISULFONIC ACID, DISODIUM SALT DIHYDRATE
CID 126960168
5-chloro-6-methylnaphthalene-2-sulfonic acid
CID 66519781

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-disulfonaphthalen-1-yl)oxynaphthalene-2,6-disulfonic acid?
The IUPAC name of 4-(3,6-disulfonaphthalen-1-yl)oxynaphthalene-2,6-disulfonic acid (CID 167215059) is 4-(3,6-disulfonaphthalen-1-yl)oxynaphthalene-2,6-disulfonic acid.
What is the SMILES notation for 4-(3,6-disulfonaphthalen-1-yl)oxynaphthalene-2,6-disulfonic acid?
The canonical SMILES for 4-(3,6-disulfonaphthalen-1-yl)oxynaphthalene-2,6-disulfonic acid is O=S(=O)(O)c1ccc2c(Oc3cc(S(=O)(=O)O)cc4ccc(S(=O)(=O)O)cc34)cc(S(=O)(=O)O)cc2c1.
What is the InChIKey of 4-(3,6-disulfonaphthalen-1-yl)oxynaphthalene-2,6-disulfonic acid?
The InChIKey is CQDCCZPHDDEHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O13S4/c21-34(22,23)13-3-4-17-12(6-13)7-16(37(30,31)32)9-19(17)33-20-10-15(36(27,28)29)5-11-1-2-14(8-18(11)20)35(24,25)26/h1-10H,(H,21,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32).
What are the key properties of 4-(3,6-disulfonaphthalen-1-yl)oxynaphthalene-2,6-disulfonic acid?
4-(3,6-disulfonaphthalen-1-yl)oxynaphthalene-2,6-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 4-(3,6-disulfonaphthalen-1-yl)oxynaphthalene-2,6-disulfonic acid is sourced from PubChem (CID 167215059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).