6-[(2,3,4,5-tetrafluorobenzoyl)amino]naphthalene-1,3-disulfonic acid

C17H9F4NO7S2 — CID 122500264

IUPAC6-[(2,3,4,5-tetrafluorobenzoyl)amino]naphthalene-1,3-disulfonic acid
SMILESO=C(Nc1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C17H9F4NO7S2/c18-12-6-11(14(19)16(21)15(12)20)17(23)22-8-1-2-10-7(3-8)4-9(30(24,25)26)5-13(10)31(27,28)29/h1-6H,(H,22,23)(H,24,25,26)(H,27,28,29)
InChIKeyUAXGSWOAXDQKEC-UHFFFAOYSA-N
MW479.39 g/mol
LogP3.14
Rot. Bonds4

About 6-[(2,3,4,5-tetrafluorobenzoyl)amino]naphthalene-1,3-disulfonic acid

6-[(2,3,4,5-tetrafluorobenzoyl)amino]naphthalene-1,3-disulfonic acid (PubChem CID 122500264) has the molecular formula C17H9F4NO7S2 and a molecular weight of 479.39 g/mol. Its IUPAC name is 6-[(2,3,4,5-tetrafluorobenzoyl)amino]naphthalene-1,3-disulfonic acid.

Molecular Properties

Compound Name6-[(2,3,4,5-tetrafluorobenzoyl)amino]naphthalene-1,3-disulfonic acid
PubChem CID122500264
Molecular FormulaC17H9F4NO7S2
Molecular Weight479.39 g/mol
Exact Mass478.98
IUPAC Name6-[(2,3,4,5-tetrafluorobenzoyl)amino]naphthalene-1,3-disulfonic acid
SMILESO=C(Nc1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C17H9F4NO7S2/c18-12-6-11(14(19)16(21)15(12)20)17(23)22-8-1-2-10-7(3-8)4-9(30(24,25)26)5-13(10)31(27,28)29/h1-6H,(H,22,23)(H,24,25,26)(H,27,28,29)
InChIKeyUAXGSWOAXDQKEC-UHFFFAOYSA-N
XLogP3.14
TPSA137.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.39
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-[(2,3,4,5-tetrafluorobenzoyl)amino]naphthalene-1,3-disulfonic acid?
The IUPAC name of 6-[(2,3,4,5-tetrafluorobenzoyl)amino]naphthalene-1,3-disulfonic acid (CID 122500264) is 6-[(2,3,4,5-tetrafluorobenzoyl)amino]naphthalene-1,3-disulfonic acid.
What is the SMILES notation for 6-[(2,3,4,5-tetrafluorobenzoyl)amino]naphthalene-1,3-disulfonic acid?
The canonical SMILES for 6-[(2,3,4,5-tetrafluorobenzoyl)amino]naphthalene-1,3-disulfonic acid is O=C(Nc1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1)c1cc(F)c(F)c(F)c1F.
What is the InChIKey of 6-[(2,3,4,5-tetrafluorobenzoyl)amino]naphthalene-1,3-disulfonic acid?
The InChIKey is UAXGSWOAXDQKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F4NO7S2/c18-12-6-11(14(19)16(21)15(12)20)17(23)22-8-1-2-10-7(3-8)4-9(30(24,25)26)5-13(10)31(27,28)29/h1-6H,(H,22,23)(H,24,25,26)(H,27,28,29).
What are the key properties of 6-[(2,3,4,5-tetrafluorobenzoyl)amino]naphthalene-1,3-disulfonic acid?
6-[(2,3,4,5-tetrafluorobenzoyl)amino]naphthalene-1,3-disulfonic acid has a molecular weight of 479.39 g/mol, XLogP of 3.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,3,4,5-tetrafluorobenzoyl)amino]naphthalene-1,3-disulfonic acid is sourced from PubChem (CID 122500264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).