3-amino-6-azaniumylidene-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-5-sulfoxanthene-4-sulfonate

C27H14F4N2O11S2 — CID 155920638

About 3-amino-6-azaniumylidene-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-5-sulfoxanthene-4-sulfonate

3-amino-6-azaniumylidene-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-5-sulfoxanthene-4-sulfonate (PubChem CID 155920638) has the molecular formula C27H14F4N2O11S2 and a molecular weight of 682.54 g/mol. Its IUPAC name is 3-amino-6-azaniumylidene-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-5-sulfoxanthene-4-sulfonate.

Molecular Properties

• Compound Name: 3-amino-6-azaniumylidene-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-5-sulfoxanthene-4-sulfonate
• PubChem CID: 155920638
• Molecular Formula: C27H14F4N2O11S2
• Molecular Weight: 682.54 g/mol
• Exact Mass: 682.00
• IUPAC Name: 3-amino-6-azaniumylidene-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-5-sulfoxanthene-4-sulfonate
• SMILES: Nc1ccc2c(-c3ccc(C(=O)Oc4c(F)c(F)cc(F)c4F)cc3C(=O)O)c3ccc(=[NH2+])c(S(=O)(=O)O)c-3oc2c1S(=O)(=O)[O-]
• InChI: InChI=1S/C27H14F4N2O11S2/c28-14-8-15(29)20(31)23(19(14)30)44-27(36)9-1-2-10(13(7-9)26(34)35)18-11-3-5-16(32)24(45(37,38)39)21(11)43-22-12(18)4-6-17(33)25(22)46(40,41)42/h1-8,32H,33H2,(H,34,35)(H,37,38,39)(H,40,41,42)
• InChIKey: CADVXTIROSJETA-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 239.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.54
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-azaniumylidene-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-5-sulfoxanthene-4-sulfonate?

The IUPAC name of 3-amino-6-azaniumylidene-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-5-sulfoxanthene-4-sulfonate (CID 155920638) is 3-amino-6-azaniumylidene-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-5-sulfoxanthene-4-sulfonate.

What is the SMILES notation for 3-amino-6-azaniumylidene-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-5-sulfoxanthene-4-sulfonate?

The canonical SMILES for 3-amino-6-azaniumylidene-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-5-sulfoxanthene-4-sulfonate is Nc1ccc2c(-c3ccc(C(=O)Oc4c(F)c(F)cc(F)c4F)cc3C(=O)O)c3ccc(=[NH2+])c(S(=O)(=O)O)c-3oc2c1S(=O)(=O)[O-].

What is the InChIKey of 3-amino-6-azaniumylidene-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-5-sulfoxanthene-4-sulfonate?

The InChIKey is CADVXTIROSJETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H14F4N2O11S2/c28-14-8-15(29)20(31)23(19(14)30)44-27(36)9-1-2-10(13(7-9)26(34)35)18-11-3-5-16(32)24(45(37,38)39)21(11)43-22-12(18)4-6-17(33)25(22)46(40,41)42/h1-8,32H,33H2,(H,34,35)(H,37,38,39)(H,40,41,42).

What are the key properties of 3-amino-6-azaniumylidene-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-5-sulfoxanthene-4-sulfonate?

3-amino-6-azaniumylidene-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-5-sulfoxanthene-4-sulfonate has a molecular weight of 682.54 g/mol, XLogP of 2.07, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-azaniumylidene-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-5-sulfoxanthene-4-sulfonate is sourced from PubChem (CID 155920638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).