tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonic acid);2-(hydroxymethyl)-2-methylpropane-1,3-diol

C35H27F51O12S3 — CID 159986928

About tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonic acid);2-(hydroxymethyl)-2-methylpropane-1,3-diol

tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonic acid);2-(hydroxymethyl)-2-methylpropane-1,3-diol (PubChem CID 159986928) has the molecular formula C35H27F51O12S3 and a molecular weight of 1704.69 g/mol. Its IUPAC name is tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonic acid);2-(hydroxymethyl)-2-methylpropane-1,3-diol.

Molecular Properties

• Compound Name: tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonic acid);2-(hydroxymethyl)-2-methylpropane-1,3-diol
• PubChem CID: 159986928
• Molecular Formula: C35H27F51O12S3
• Molecular Weight: 1704.69 g/mol
• Exact Mass: 1703.99
• IUPAC Name: tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonic acid);2-(hydroxymethyl)-2-methylpropane-1,3-diol
• SMILES: CC(CO)(CO)CO.O=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/3C10H5F17O3S.C5H12O3/c3*11-3(12,1-2-31(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27;1-5(2-6,3-7)4-8/h3*1-2H2,(H,28,29,30);6-8H,2-4H2,1H3
• InChIKey: OGLMQRGOGZGXCA-UHFFFAOYSA-N
• XLogP: 14.79
• TPSA: 223.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 30
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1704.69
LogP ≤ 5	14.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonic acid);2-(hydroxymethyl)-2-methylpropane-1,3-diol?

The IUPAC name of tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonic acid);2-(hydroxymethyl)-2-methylpropane-1,3-diol (CID 159986928) is tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonic acid);2-(hydroxymethyl)-2-methylpropane-1,3-diol.

What is the SMILES notation for tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonic acid);2-(hydroxymethyl)-2-methylpropane-1,3-diol?

The canonical SMILES for tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonic acid);2-(hydroxymethyl)-2-methylpropane-1,3-diol is CC(CO)(CO)CO.O=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonic acid);2-(hydroxymethyl)-2-methylpropane-1,3-diol?

The InChIKey is OGLMQRGOGZGXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H5F17O3S.C5H12O3/c3*11-3(12,1-2-31(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27;1-5(2-6,3-7)4-8/h3*1-2H2,(H,28,29,30);6-8H,2-4H2,1H3.

What are the key properties of tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonic acid);2-(hydroxymethyl)-2-methylpropane-1,3-diol?

tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonic acid);2-(hydroxymethyl)-2-methylpropane-1,3-diol has a molecular weight of 1704.69 g/mol, XLogP of 14.79, 30 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonic acid);2-(hydroxymethyl)-2-methylpropane-1,3-diol is sourced from PubChem (CID 159986928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).