sodium 2-[5-chloro-2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]acetate

C20H15Cl2N2NaO7S — CID 59895694

About sodium 2-[5-chloro-2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]acetate

sodium 2-[5-chloro-2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]acetate (PubChem CID 59895694) has the molecular formula C20H15Cl2N2NaO7S and a molecular weight of 521.31 g/mol. Its IUPAC name is sodium 2-[5-chloro-2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]acetate.

Molecular Properties

• Compound Name: sodium 2-[5-chloro-2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]acetate
• PubChem CID: 59895694
• Molecular Formula: C20H15Cl2N2NaO7S
• Molecular Weight: 521.31 g/mol
• Exact Mass: 519.99
• IUPAC Name: sodium 2-[5-chloro-2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]acetate
• SMILES: O=C([O-])C[n+]1c(C=C2Oc3ccc(Cl)cc3N2CCCS(=O)(=O)[O-])oc2ccc(Cl)cc21.[Na+]
• InChI: InChI=1S/C20H16Cl2N2O7S.Na/c21-12-2-4-16-14(8-12)23(6-1-7-32(27,28)29)18(30-16)10-19-24(11-20(25)26)15-9-13(22)3-5-17(15)31-19;/h2-5,8-10H,1,6-7,11H2,(H-,25,26,27,28,29);/q;+1/p-1
• InChIKey: JCRLXOLBWWTRFV-UHFFFAOYSA-M
• XLogP: -1.09
• TPSA: 126.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.31
LogP ≤ 5	-1.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 2-[5-chloro-2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]acetate?

The IUPAC name of sodium 2-[5-chloro-2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]acetate (CID 59895694) is sodium 2-[5-chloro-2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]acetate.

What is the SMILES notation for sodium 2-[5-chloro-2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]acetate?

The canonical SMILES for sodium 2-[5-chloro-2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]acetate is O=C([O-])C[n+]1c(C=C2Oc3ccc(Cl)cc3N2CCCS(=O)(=O)[O-])oc2ccc(Cl)cc21.[Na+].

What is the InChIKey of sodium 2-[5-chloro-2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]acetate?

The InChIKey is JCRLXOLBWWTRFV-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H16Cl2N2O7S.Na/c21-12-2-4-16-14(8-12)23(6-1-7-32(27,28)29)18(30-16)10-19-24(11-20(25)26)15-9-13(22)3-5-17(15)31-19;/h2-5,8-10H,1,6-7,11H2,(H-,25,26,27,28,29);/q;+1/p-1.

What are the key properties of sodium 2-[5-chloro-2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]acetate?

sodium 2-[5-chloro-2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]acetate has a molecular weight of 521.31 g/mol, XLogP of -1.09, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2-[5-chloro-2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]acetate is sourced from PubChem (CID 59895694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).