sodium 4-[[6-[2-fluoropropyl-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate

C25H25FNNaO6S — CID 58398389

About sodium 4-[[6-[2-fluoropropyl-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate

sodium 4-[[6-[2-fluoropropyl-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate (PubChem CID 58398389) has the molecular formula C25H25FNNaO6S and a molecular weight of 509.53 g/mol. Its IUPAC name is sodium 4-[[6-[2-fluoropropyl-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate.

Molecular Properties

• Compound Name: sodium 4-[[6-[2-fluoropropyl-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate
• PubChem CID: 58398389
• Molecular Formula: C25H25FNNaO6S
• Molecular Weight: 509.53 g/mol
• Exact Mass: 509.13
• IUPAC Name: sodium 4-[[6-[2-fluoropropyl-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate
• SMILES: Cc1ccc(S(=O)(=O)N(CC(C)F)c2cc3c(cc2OCc2ccc(C(=O)[O-])cc2)CCC3)o1.[Na+]
• InChI: InChI=1S/C25H26FNO6S.Na/c1-16(26)14-27(34(30,31)24-11-6-17(2)33-24)22-12-20-4-3-5-21(20)13-23(22)32-15-18-7-9-19(10-8-18)25(28)29;/h6-13,16H,3-5,14-15H2,1-2H3,(H,28,29);/q;+1/p-1
• InChIKey: WVVONBQNKYQYAW-UHFFFAOYSA-M
• XLogP: 0.58
• TPSA: 99.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.53
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of sodium 4-[[6-[2-fluoropropyl-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate?

The IUPAC name of sodium 4-[[6-[2-fluoropropyl-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate (CID 58398389) is sodium 4-[[6-[2-fluoropropyl-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate.

What is the SMILES notation for sodium 4-[[6-[2-fluoropropyl-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate?

The canonical SMILES for sodium 4-[[6-[2-fluoropropyl-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate is Cc1ccc(S(=O)(=O)N(CC(C)F)c2cc3c(cc2OCc2ccc(C(=O)[O-])cc2)CCC3)o1.[Na+].

What is the InChIKey of sodium 4-[[6-[2-fluoropropyl-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate?

The InChIKey is WVVONBQNKYQYAW-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H26FNO6S.Na/c1-16(26)14-27(34(30,31)24-11-6-17(2)33-24)22-12-20-4-3-5-21(20)13-23(22)32-15-18-7-9-19(10-8-18)25(28)29;/h6-13,16H,3-5,14-15H2,1-2H3,(H,28,29);/q;+1/p-1.

What are the key properties of sodium 4-[[6-[2-fluoropropyl-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate?

sodium 4-[[6-[2-fluoropropyl-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate has a molecular weight of 509.53 g/mol, XLogP of 0.58, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-[[6-[2-fluoropropyl-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate is sourced from PubChem (CID 58398389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).