6-(1,3-dioxoisoindol-2-yl)naphthalene-1,3-disulfonate

C18H9NO8S2-2 — CID 168517075

IUPAC6-(1,3-dioxoisoindol-2-yl)naphthalene-1,3-disulfonate
SMILESO=C1c2ccccc2C(=O)N1c1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc2c1
InChIInChI=1S/C18H11NO8S2/c20-17-14-3-1-2-4-15(14)18(21)19(17)11-5-6-13-10(7-11)8-12(28(22,23)24)9-16(13)29(25,26)27/h1-9H,(H,22,23,24)(H,25,26,27)/p-2
InChIKeyDTZNXQFGKPQVFB-UHFFFAOYSA-L
MW431.40 g/mol
LogP1.45
Rot. Bonds3

About 6-(1,3-dioxoisoindol-2-yl)naphthalene-1,3-disulfonate

6-(1,3-dioxoisoindol-2-yl)naphthalene-1,3-disulfonate (PubChem CID 168517075) has the molecular formula C18H9NO8S2-2 and a molecular weight of 431.40 g/mol. Its IUPAC name is 6-(1,3-dioxoisoindol-2-yl)naphthalene-1,3-disulfonate.

Molecular Properties

Compound Name6-(1,3-dioxoisoindol-2-yl)naphthalene-1,3-disulfonate
PubChem CID168517075
Molecular FormulaC18H9NO8S2-2
Molecular Weight431.40 g/mol
Exact Mass430.98
IUPAC Name6-(1,3-dioxoisoindol-2-yl)naphthalene-1,3-disulfonate
SMILESO=C1c2ccccc2C(=O)N1c1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc2c1
InChIInChI=1S/C18H11NO8S2/c20-17-14-3-1-2-4-15(14)18(21)19(17)11-5-6-13-10(7-11)8-12(28(22,23)24)9-16(13)29(25,26)27/h1-9H,(H,22,23,24)(H,25,26,27)/p-2
InChIKeyDTZNXQFGKPQVFB-UHFFFAOYSA-L
XLogP1.45
TPSA151.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dioxoisoindol-2-yl)naphthalene-1,3-disulfonate?
The IUPAC name of 6-(1,3-dioxoisoindol-2-yl)naphthalene-1,3-disulfonate (CID 168517075) is 6-(1,3-dioxoisoindol-2-yl)naphthalene-1,3-disulfonate.
What is the SMILES notation for 6-(1,3-dioxoisoindol-2-yl)naphthalene-1,3-disulfonate?
The canonical SMILES for 6-(1,3-dioxoisoindol-2-yl)naphthalene-1,3-disulfonate is O=C1c2ccccc2C(=O)N1c1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc2c1.
What is the InChIKey of 6-(1,3-dioxoisoindol-2-yl)naphthalene-1,3-disulfonate?
The InChIKey is DTZNXQFGKPQVFB-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H11NO8S2/c20-17-14-3-1-2-4-15(14)18(21)19(17)11-5-6-13-10(7-11)8-12(28(22,23)24)9-16(13)29(25,26)27/h1-9H,(H,22,23,24)(H,25,26,27)/p-2.
What are the key properties of 6-(1,3-dioxoisoindol-2-yl)naphthalene-1,3-disulfonate?
6-(1,3-dioxoisoindol-2-yl)naphthalene-1,3-disulfonate has a molecular weight of 431.40 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dioxoisoindol-2-yl)naphthalene-1,3-disulfonate is sourced from PubChem (CID 168517075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).