6-[(3,4-difluorobenzoyl)amino]naphthalene-1,3-disulfonic acid

C17H11F2NO7S2 — CID 122500262

IUPAC6-[(3,4-difluorobenzoyl)amino]naphthalene-1,3-disulfonic acid
SMILESO=C(Nc1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1)c1ccc(F)c(F)c1
InChIInChI=1S/C17H11F2NO7S2/c18-14-4-1-9(7-15(14)19)17(21)20-11-2-3-13-10(5-11)6-12(28(22,23)24)8-16(13)29(25,26)27/h1-8H,(H,20,21)(H,22,23,24)(H,25,26,27)
InChIKeyAPMUPCBHHRWAIB-UHFFFAOYSA-N
MW443.41 g/mol
LogP2.86
Rot. Bonds4

About 6-[(3,4-difluorobenzoyl)amino]naphthalene-1,3-disulfonic acid

6-[(3,4-difluorobenzoyl)amino]naphthalene-1,3-disulfonic acid (PubChem CID 122500262) has the molecular formula C17H11F2NO7S2 and a molecular weight of 443.41 g/mol. Its IUPAC name is 6-[(3,4-difluorobenzoyl)amino]naphthalene-1,3-disulfonic acid.

Molecular Properties

Compound Name6-[(3,4-difluorobenzoyl)amino]naphthalene-1,3-disulfonic acid
PubChem CID122500262
Molecular FormulaC17H11F2NO7S2
Molecular Weight443.41 g/mol
Exact Mass442.99
IUPAC Name6-[(3,4-difluorobenzoyl)amino]naphthalene-1,3-disulfonic acid
SMILESO=C(Nc1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1)c1ccc(F)c(F)c1
InChIInChI=1S/C17H11F2NO7S2/c18-14-4-1-9(7-15(14)19)17(21)20-11-2-3-13-10(5-11)6-12(28(22,23)24)8-16(13)29(25,26)27/h1-8H,(H,20,21)(H,22,23,24)(H,25,26,27)
InChIKeyAPMUPCBHHRWAIB-UHFFFAOYSA-N
XLogP2.86
TPSA137.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-difluorobenzoyl)amino]naphthalene-1,3-disulfonic acid?
The IUPAC name of 6-[(3,4-difluorobenzoyl)amino]naphthalene-1,3-disulfonic acid (CID 122500262) is 6-[(3,4-difluorobenzoyl)amino]naphthalene-1,3-disulfonic acid.
What is the SMILES notation for 6-[(3,4-difluorobenzoyl)amino]naphthalene-1,3-disulfonic acid?
The canonical SMILES for 6-[(3,4-difluorobenzoyl)amino]naphthalene-1,3-disulfonic acid is O=C(Nc1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1)c1ccc(F)c(F)c1.
What is the InChIKey of 6-[(3,4-difluorobenzoyl)amino]naphthalene-1,3-disulfonic acid?
The InChIKey is APMUPCBHHRWAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2NO7S2/c18-14-4-1-9(7-15(14)19)17(21)20-11-2-3-13-10(5-11)6-12(28(22,23)24)8-16(13)29(25,26)27/h1-8H,(H,20,21)(H,22,23,24)(H,25,26,27).
What are the key properties of 6-[(3,4-difluorobenzoyl)amino]naphthalene-1,3-disulfonic acid?
6-[(3,4-difluorobenzoyl)amino]naphthalene-1,3-disulfonic acid has a molecular weight of 443.41 g/mol, XLogP of 2.86, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-difluorobenzoyl)amino]naphthalene-1,3-disulfonic acid is sourced from PubChem (CID 122500262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).