butane-1,3-diol;bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonic acid)

C24H20F34O8S2 — CID 87353760

About butane-1,3-diol;bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonic acid)

butane-1,3-diol;bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonic acid) (PubChem CID 87353760) has the molecular formula C24H20F34O8S2 and a molecular weight of 1146.48 g/mol. Its IUPAC name is butane-1,3-diol;bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonic acid).

Molecular Properties

• Compound Name: butane-1,3-diol;bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonic acid)
• PubChem CID: 87353760
• Molecular Formula: C24H20F34O8S2
• Molecular Weight: 1146.48 g/mol
• Exact Mass: 1146.01
• IUPAC Name: butane-1,3-diol;bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonic acid)
• SMILES: CC(O)CCO.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/2C10H5F17O3S.C4H10O2/c2*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;1-4(6)2-3-5/h2*1-2H2,(H,28,29,30);4-6H,2-3H2,1H3
• InChIKey: ZKYJYMKGPBVAMX-UHFFFAOYSA-N
• XLogP: 10.30
• TPSA: 149.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1146.48
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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 butane-1,3-diol;bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonic acid)?

The IUPAC name of butane-1,3-diol;bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonic acid) (CID 87353760) is butane-1,3-diol;bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonic acid).

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

The canonical SMILES for butane-1,3-diol;bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonic acid) is CC(O)CCO.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 butane-1,3-diol;bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonic acid)?

The InChIKey is ZKYJYMKGPBVAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H5F17O3S.C4H10O2/c2*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;1-4(6)2-3-5/h2*1-2H2,(H,28,29,30);4-6H,2-3H2,1H3.

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

butane-1,3-diol;bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonic acid) has a molecular weight of 1146.48 g/mol, XLogP of 10.30, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butane-1,3-diol;bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonic acid) is sourced from PubChem (CID 87353760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).