[3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)-2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxymethyl)propyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate

C29H24F36O12S4 — CID 21102963

IUPAC[3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)-2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxymethyl)propyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate
SMILESO=S(=O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC(COS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(COS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C29H24F36O12S4/c30-14(31,18(38,39)22(46,47)26(54,55)56)1-5-78(66,67)74-9-13(10-75-79(68,69)6-2-15(32,33)19(40,41)23(48,49)27(57,58)59,11-76-80(70,71)7-3-16(34,35)20(42,43)24(50,51)28(60,61)62)12-77-81(72,73)8-4-17(36,37)21(44,45)25(52,53)29(63,64)65/h1-12H2
InChIKeyDUMNVHHNCNIZBS-UHFFFAOYSA-N
MW1376.70 g/mol
LogP10.79
Rot. Bonds32

About [3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)-2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxymethyl)propyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate

[3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)-2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxymethyl)propyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate (PubChem CID 21102963) has the molecular formula C29H24F36O12S4 and a molecular weight of 1376.70 g/mol. Its IUPAC name is [3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)-2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxymethyl)propyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate.

Molecular Properties

Compound Name[3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)-2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxymethyl)propyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate
PubChem CID21102963
Molecular FormulaC29H24F36O12S4
Molecular Weight1376.70 g/mol
Exact Mass1375.96
IUPAC Name[3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)-2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxymethyl)propyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate
SMILESO=S(=O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC(COS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(COS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C29H24F36O12S4/c30-14(31,18(38,39)22(46,47)26(54,55)56)1-5-78(66,67)74-9-13(10-75-79(68,69)6-2-15(32,33)19(40,41)23(48,49)27(57,58)59,11-76-80(70,71)7-3-16(34,35)20(42,43)24(50,51)28(60,61)62)12-77-81(72,73)8-4-17(36,37)21(44,45)25(52,53)29(63,64)65/h1-12H2
InChIKeyDUMNVHHNCNIZBS-UHFFFAOYSA-N
XLogP10.79
TPSA173.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001376.70
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)-2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxymethyl)propyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate with MolForge

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Related Compounds

[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)-2,2-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxymethyl)propyl] 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate
CID 21102964
[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxymethyl)-2-methylpropyl] 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate
CID 87329692
2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)propyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate
CID 21102766
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluorotetradecane-1-sulfonamide
CID 163324201
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonic acid
CID 3016044
potassium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate
CID 162396533
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propyl]octane-1-sulfonamide
CID 101483604
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl sulfamate
CID 11489625
4,4,5,5,6,6,7,7,7-nonafluoroheptyl methanesulfonate
CID 12016773
potassium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl sulfate
CID 71750811
azanium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl sulfate
CID 138395093
ethane-1,1-diol;bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonic acid)
CID 87329595

Frequently Asked Questions

What is the IUPAC name of [3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)-2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxymethyl)propyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate?
The IUPAC name of [3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)-2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxymethyl)propyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate (CID 21102963) is [3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)-2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxymethyl)propyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate.
What is the SMILES notation for [3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)-2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxymethyl)propyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate?
The canonical SMILES for [3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)-2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxymethyl)propyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate is O=S(=O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC(COS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(COS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)-2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxymethyl)propyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate?
The InChIKey is DUMNVHHNCNIZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F36O12S4/c30-14(31,18(38,39)22(46,47)26(54,55)56)1-5-78(66,67)74-9-13(10-75-79(68,69)6-2-15(32,33)19(40,41)23(48,49)27(57,58)59,11-76-80(70,71)7-3-16(34,35)20(42,43)24(50,51)28(60,61)62)12-77-81(72,73)8-4-17(36,37)21(44,45)25(52,53)29(63,64)65/h1-12H2.
What are the key properties of [3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)-2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxymethyl)propyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate?
[3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)-2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxymethyl)propyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate has a molecular weight of 1376.70 g/mol, XLogP of 10.79, 32 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)-2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxymethyl)propyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate is sourced from PubChem (CID 21102963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).