2-[6-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]-3-sulfonaphthalen-1-yl]oxyacetic acid

C23H18N2O11S2 — CID 22041811

About 2-[6-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]-3-sulfonaphthalen-1-yl]oxyacetic acid

2-[6-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]-3-sulfonaphthalen-1-yl]oxyacetic acid (PubChem CID 22041811) has the molecular formula C23H18N2O11S2 and a molecular weight of 562.53 g/mol. Its IUPAC name is 2-[6-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]-3-sulfonaphthalen-1-yl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[6-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]-3-sulfonaphthalen-1-yl]oxyacetic acid
• PubChem CID: 22041811
• Molecular Formula: C23H18N2O11S2
• Molecular Weight: 562.53 g/mol
• Exact Mass: 562.04
• IUPAC Name: 2-[6-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]-3-sulfonaphthalen-1-yl]oxyacetic acid
• SMILES: O=C(O)COc1cc(S(=O)(=O)O)cc2cc(NC(=O)Nc3ccc4c(O)cc(S(=O)(=O)O)cc4c3)ccc12
• InChI: InChI=1S/C23H18N2O11S2/c26-20-9-16(37(30,31)32)7-12-5-14(1-3-18(12)20)24-23(29)25-15-2-4-19-13(6-15)8-17(38(33,34)35)10-21(19)36-11-22(27)28/h1-10,26H,11H2,(H,27,28)(H2,24,25,29)(H,30,31,32)(H,33,34,35)
• InChIKey: VMPKIXLLPRMLHI-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 216.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.53
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]-3-sulfonaphthalen-1-yl]oxyacetic acid?

The IUPAC name of 2-[6-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]-3-sulfonaphthalen-1-yl]oxyacetic acid (CID 22041811) is 2-[6-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]-3-sulfonaphthalen-1-yl]oxyacetic acid.

What is the SMILES notation for 2-[6-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]-3-sulfonaphthalen-1-yl]oxyacetic acid?

The canonical SMILES for 2-[6-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]-3-sulfonaphthalen-1-yl]oxyacetic acid is O=C(O)COc1cc(S(=O)(=O)O)cc2cc(NC(=O)Nc3ccc4c(O)cc(S(=O)(=O)O)cc4c3)ccc12.

What is the InChIKey of 2-[6-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]-3-sulfonaphthalen-1-yl]oxyacetic acid?

The InChIKey is VMPKIXLLPRMLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O11S2/c26-20-9-16(37(30,31)32)7-12-5-14(1-3-18(12)20)24-23(29)25-15-2-4-19-13(6-15)8-17(38(33,34)35)10-21(19)36-11-22(27)28/h1-10,26H,11H2,(H,27,28)(H2,24,25,29)(H,30,31,32)(H,33,34,35).

What are the key properties of 2-[6-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]-3-sulfonaphthalen-1-yl]oxyacetic acid?

2-[6-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]-3-sulfonaphthalen-1-yl]oxyacetic acid has a molecular weight of 562.53 g/mol, XLogP of 3.30, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]-3-sulfonaphthalen-1-yl]oxyacetic acid is sourced from PubChem (CID 22041811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).