2,3,4-tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)butyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate

C44H22F68O12S4 — CID 21102681

About 2,3,4-tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)butyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate

2,3,4-tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)butyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate (PubChem CID 21102681) has the molecular formula C44H22F68O12S4 and a molecular weight of 2162.78 g/mol. Its IUPAC name is 2,3,4-tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)butyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate.

Molecular Properties

• Compound Name: 2,3,4-tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)butyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate
• PubChem CID: 21102681
• Molecular Formula: C44H22F68O12S4
• Molecular Weight: 2162.78 g/mol
• Exact Mass: 2161.89
• IUPAC Name: 2,3,4-tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)butyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate
• SMILES: O=S(=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)OCC(OS(=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)C(COS(=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)OS(=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/C44H22F68O12S4/c45-13(46,17(53,54)21(61,62)25(69,70)29(77,78)33(85,86)37(93,94)41(101,102)103)1-5-125(113,114)121-9-11(123-127(117,118)7-3-15(49,50)19(57,58)23(65,66)27(73,74)31(81,82)35(89,90)39(97,98)43(107,108)109)12(124-128(119,120)8-4-16(51,52)20(59,60)24(67,68)28(75,76)32(83,84)36(91,92)40(99,100)44(110,111)112)10-122-126(115,116)6-2-14(47,48)18(55,56)22(63,64)26(71,72)30(79,80)34(87,88)38(95,96)42(104,105)106/h11-12H,1-10H2
• InChIKey: FVCTWWSQMMUXFR-UHFFFAOYSA-N
• XLogP: 20.71
• TPSA: 173.48 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 47
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2162.78
LogP ≤ 5	20.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,4-tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)butyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate?

The IUPAC name of 2,3,4-tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)butyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate (CID 21102681) is 2,3,4-tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)butyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate.

What is the SMILES notation for 2,3,4-tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)butyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate?

The canonical SMILES for 2,3,4-tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)butyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate is O=S(=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)OCC(OS(=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)C(COS(=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)OS(=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 2,3,4-tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)butyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate?

The InChIKey is FVCTWWSQMMUXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H22F68O12S4/c45-13(46,17(53,54)21(61,62)25(69,70)29(77,78)33(85,86)37(93,94)41(101,102)103)1-5-125(113,114)121-9-11(123-127(117,118)7-3-15(49,50)19(57,58)23(65,66)27(73,74)31(81,82)35(89,90)39(97,98)43(107,108)109)12(124-128(119,120)8-4-16(51,52)20(59,60)24(67,68)28(75,76)32(83,84)36(91,92)40(99,100)44(110,111)112)10-122-126(115,116)6-2-14(47,48)18(55,56)22(63,64)26(71,72)30(79,80)34(87,88)38(95,96)42(104,105)106/h11-12H,1-10H2.

What are the key properties of 2,3,4-tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)butyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate?

2,3,4-tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)butyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate has a molecular weight of 2162.78 g/mol, XLogP of 20.71, 47 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4-tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)butyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate is sourced from PubChem (CID 21102681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).