1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;2-oxooctyl-di(propan-2-yl)sulfanium

C22H29F17O4S2 — CID 18547507

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;2-oxooctyl-di(propan-2-yl)sulfanium
SMILESCCCCCCC(=O)C[S+](C(C)C)C(C)C.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
InChIInChI=1S/C14H29OS.C8HF17O3S/c1-6-7-8-9-10-14(15)11-16(12(2)3)13(4)5;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h12-13H,6-11H2,1-5H3;(H,26,27,28)/q+1;/p-1
InChIKeyQIBPBYWTRWMPPH-UHFFFAOYSA-M
MW744.57 g/mol
LogP8.46
Rot. Bonds16

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;2-oxooctyl-di(propan-2-yl)sulfanium

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;2-oxooctyl-di(propan-2-yl)sulfanium (PubChem CID 18547507) has the molecular formula C22H29F17O4S2 and a molecular weight of 744.57 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;2-oxooctyl-di(propan-2-yl)sulfanium.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;2-oxooctyl-di(propan-2-yl)sulfanium
PubChem CID18547507
Molecular FormulaC22H29F17O4S2
Molecular Weight744.57 g/mol
Exact Mass744.12
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;2-oxooctyl-di(propan-2-yl)sulfanium
SMILESCCCCCCC(=O)C[S+](C(C)C)C(C)C.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
InChIInChI=1S/C14H29OS.C8HF17O3S/c1-6-7-8-9-10-14(15)11-16(12(2)3)13(4)5;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h12-13H,6-11H2,1-5H3;(H,26,27,28)/q+1;/p-1
InChIKeyQIBPBYWTRWMPPH-UHFFFAOYSA-M
XLogP8.46
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.57
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;2-oxooctyl-di(propan-2-yl)sulfanium?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;2-oxooctyl-di(propan-2-yl)sulfanium (CID 18547507) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;2-oxooctyl-di(propan-2-yl)sulfanium.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;2-oxooctyl-di(propan-2-yl)sulfanium?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;2-oxooctyl-di(propan-2-yl)sulfanium is CCCCCCC(=O)C[S+](C(C)C)C(C)C.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.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;2-oxooctyl-di(propan-2-yl)sulfanium?
The InChIKey is QIBPBYWTRWMPPH-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H29OS.C8HF17O3S/c1-6-7-8-9-10-14(15)11-16(12(2)3)13(4)5;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h12-13H,6-11H2,1-5H3;(H,26,27,28)/q+1;/p-1.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;2-oxooctyl-di(propan-2-yl)sulfanium?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;2-oxooctyl-di(propan-2-yl)sulfanium has a molecular weight of 744.57 g/mol, XLogP of 8.46, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;2-oxooctyl-di(propan-2-yl)sulfanium is sourced from PubChem (CID 18547507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).