chromium(3+);tris(2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetate)

C36H21CrF51N3O12S3 — CID 22642335

About chromium(3+);tris(2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetate)

chromium(3+);tris(2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetate) (PubChem CID 22642335) has the molecular formula C36H21CrF51N3O12S3 and a molecular weight of 1804.67 g/mol. Its IUPAC name is chromium(3+);tris(2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetate).

Molecular Properties

• Compound Name: chromium(3+);tris(2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetate)
• PubChem CID: 22642335
• Molecular Formula: C36H21CrF51N3O12S3
• Molecular Weight: 1804.67 g/mol
• Exact Mass: 1803.89
• IUPAC Name: chromium(3+);tris(2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetate)
• SMILES: CCN(CC(=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CCN(CC(=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CCN(CC(=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Cr+3]
• InChI: InChI=1S/3C12H8F17NO4S.Cr/c3*1-2-30(3-4(31)32)35(33,34)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27;/h3*2-3H2,1H3,(H,31,32);/q;;;+3/p-3
• InChIKey: UEVHBCRJZFEZDG-UHFFFAOYSA-K
• XLogP: 10.06
• TPSA: 232.53 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 33
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1804.67
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of chromium(3+);tris(2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetate)?

The IUPAC name of chromium(3+);tris(2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetate) (CID 22642335) is chromium(3+);tris(2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetate).

What is the SMILES notation for chromium(3+);tris(2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetate)?

The canonical SMILES for chromium(3+);tris(2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetate) is CCN(CC(=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CCN(CC(=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CCN(CC(=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Cr+3].

What is the InChIKey of chromium(3+);tris(2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetate)?

The InChIKey is UEVHBCRJZFEZDG-UHFFFAOYSA-K. The full InChI is InChI=1S/3C12H8F17NO4S.Cr/c3*1-2-30(3-4(31)32)35(33,34)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27;/h3*2-3H2,1H3,(H,31,32);/q;;;+3/p-3.

What are the key properties of chromium(3+);tris(2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetate)?

chromium(3+);tris(2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetate) has a molecular weight of 1804.67 g/mol, XLogP of 10.06, 33 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for chromium(3+);tris(2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetate) is sourced from PubChem (CID 22642335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).