6-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxynaphthalene-2-sulfonic acid

C17H15NO8S — CID 168511859

IUPAC6-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxynaphthalene-2-sulfonic acid
SMILESCC1(C)OC(=O)C(=CNc2ccc3cc(S(=O)(=O)O)cc(O)c3c2)C(=O)O1
InChIInChI=1S/C17H15NO8S/c1-17(2)25-15(20)13(16(21)26-17)8-18-10-4-3-9-5-11(27(22,23)24)7-14(19)12(9)6-10/h3-8,18-19H,1-2H3,(H,22,23,24)
InChIKeyLEKRKVXOYZLFOM-UHFFFAOYSA-N
MW393.37 g/mol
LogP1.92
Rot. Bonds3

About 6-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxynaphthalene-2-sulfonic acid

6-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxynaphthalene-2-sulfonic acid (PubChem CID 168511859) has the molecular formula C17H15NO8S and a molecular weight of 393.37 g/mol. Its IUPAC name is 6-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name6-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxynaphthalene-2-sulfonic acid
PubChem CID168511859
Molecular FormulaC17H15NO8S
Molecular Weight393.37 g/mol
Exact Mass393.05
IUPAC Name6-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxynaphthalene-2-sulfonic acid
SMILESCC1(C)OC(=O)C(=CNc2ccc3cc(S(=O)(=O)O)cc(O)c3c2)C(=O)O1
InChIInChI=1S/C17H15NO8S/c1-17(2)25-15(20)13(16(21)26-17)8-18-10-4-3-9-5-11(27(22,23)24)7-14(19)12(9)6-10/h3-8,18-19H,1-2H3,(H,22,23,24)
InChIKeyLEKRKVXOYZLFOM-UHFFFAOYSA-N
XLogP1.92
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxynaphthalene-2-sulfonic acid?
The IUPAC name of 6-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxynaphthalene-2-sulfonic acid (CID 168511859) is 6-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxynaphthalene-2-sulfonic acid.
What is the SMILES notation for 6-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxynaphthalene-2-sulfonic acid?
The canonical SMILES for 6-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxynaphthalene-2-sulfonic acid is CC1(C)OC(=O)C(=CNc2ccc3cc(S(=O)(=O)O)cc(O)c3c2)C(=O)O1.
What is the InChIKey of 6-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxynaphthalene-2-sulfonic acid?
The InChIKey is LEKRKVXOYZLFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO8S/c1-17(2)25-15(20)13(16(21)26-17)8-18-10-4-3-9-5-11(27(22,23)24)7-14(19)12(9)6-10/h3-8,18-19H,1-2H3,(H,22,23,24).
What are the key properties of 6-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxynaphthalene-2-sulfonic acid?
6-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 393.37 g/mol, XLogP of 1.92, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 168511859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).