2-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptoxy)-1,1,2,2-tetrafluoroethanesulfonate

C9ClF18O4S- — CID 162679373

IUPAC2-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptoxy)-1,1,2,2-tetrafluoroethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C9HClF18O4S/c10-6(21,22)4(17,18)2(13,14)1(11,12)3(15,16)5(19,20)7(23,24)32-8(25,26)9(27,28)33(29,30)31/h(H,29,30,31)/p-1
InChIKeyBPKLDJPVABGUPE-UHFFFAOYSA-M
MW581.58 g/mol
LogP5.33
Rot. Bonds10

About 2-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptoxy)-1,1,2,2-tetrafluoroethanesulfonate

2-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptoxy)-1,1,2,2-tetrafluoroethanesulfonate (PubChem CID 162679373) has the molecular formula C9ClF18O4S- and a molecular weight of 581.58 g/mol. Its IUPAC name is 2-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptoxy)-1,1,2,2-tetrafluoroethanesulfonate.

Molecular Properties

Compound Name2-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptoxy)-1,1,2,2-tetrafluoroethanesulfonate
PubChem CID162679373
Molecular FormulaC9ClF18O4S-
Molecular Weight581.58 g/mol
Exact Mass580.89
IUPAC Name2-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptoxy)-1,1,2,2-tetrafluoroethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C9HClF18O4S/c10-6(21,22)4(17,18)2(13,14)1(11,12)3(15,16)5(19,20)7(23,24)32-8(25,26)9(27,28)33(29,30)31/h(H,29,30,31)/p-1
InChIKeyBPKLDJPVABGUPE-UHFFFAOYSA-M
XLogP5.33
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.58
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethanesulfonate
CID 20758408
1-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(1,1,2,2,2-pentafluoroethoxy)hexane
CID 12829603
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1,8-disulfonate
CID 58716102
1,1,2,2,3,3,4,4,5,5-decafluoropentane-1,5-disulfonate
CID 58716100
1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)ethanesulfonic acid
CID 162679396
1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethanesulfonic acid
CID 22568764
2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-iodohexoxy)-1,1,2,2-tetrafluoroethanesulfonic acid
CID 13231611
sodium 1,1,2,2-tetrafluoro-2-(1,1,2,3,3-pentafluoroprop-2-enoxy)ethanesulfonate
CID 175755990
1,1-dichloro-4-(4,4-dichloro-1,1,2,2,3,3,4-heptafluorobutoxy)-1,2,2,3,3,4,4-heptafluorobutane
CID 22001044
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-pentatriacontafluoroheptadecane-1-sulfonate
CID 23533140
potassium 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(2,3,5,6-tetrafluorophenyl)sulfonylethoxy]ethanesulfonate
CID 140813341
1,6-dichloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane
CID 2736851

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptoxy)-1,1,2,2-tetrafluoroethanesulfonate?
The IUPAC name of 2-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptoxy)-1,1,2,2-tetrafluoroethanesulfonate (CID 162679373) is 2-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptoxy)-1,1,2,2-tetrafluoroethanesulfonate.
What is the SMILES notation for 2-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptoxy)-1,1,2,2-tetrafluoroethanesulfonate?
The canonical SMILES for 2-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptoxy)-1,1,2,2-tetrafluoroethanesulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl.
What is the InChIKey of 2-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptoxy)-1,1,2,2-tetrafluoroethanesulfonate?
The InChIKey is BPKLDJPVABGUPE-UHFFFAOYSA-M. The full InChI is InChI=1S/C9HClF18O4S/c10-6(21,22)4(17,18)2(13,14)1(11,12)3(15,16)5(19,20)7(23,24)32-8(25,26)9(27,28)33(29,30)31/h(H,29,30,31)/p-1.
What are the key properties of 2-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptoxy)-1,1,2,2-tetrafluoroethanesulfonate?
2-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptoxy)-1,1,2,2-tetrafluoroethanesulfonate has a molecular weight of 581.58 g/mol, XLogP of 5.33, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptoxy)-1,1,2,2-tetrafluoroethanesulfonate is sourced from PubChem (CID 162679373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).