1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-(trifluoromethoxy)nonane-1-sulfonate

C10F21O4S- — CID 162679380

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-(trifluoromethoxy)nonane-1-sulfonate
SMILESO=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)C(F)(F)OC(F)(F)F
InChIInChI=1S/C10HF21O4S/c11-1(12,3(15,16)5(19,20)7(23,24)9(27,28)36(32,33)34)2(13,14)4(17,18)6(21,22)8(25,26)35-10(29,30)31/h(H,32,33,34)/p-1
InChIKeyDQMPKXXBBWGASB-UHFFFAOYSA-M
MW615.13 g/mol
LogP5.70
Rot. Bonds10

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-(trifluoromethoxy)nonane-1-sulfonate

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-(trifluoromethoxy)nonane-1-sulfonate (PubChem CID 162679380) has the molecular formula C10F21O4S- and a molecular weight of 615.13 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-(trifluoromethoxy)nonane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-(trifluoromethoxy)nonane-1-sulfonate
PubChem CID162679380
Molecular FormulaC10F21O4S-
Molecular Weight615.13 g/mol
Exact Mass614.92
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-(trifluoromethoxy)nonane-1-sulfonate
SMILESO=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)C(F)(F)OC(F)(F)F
InChIInChI=1S/C10HF21O4S/c11-1(12,3(15,16)5(19,20)7(23,24)9(27,28)36(32,33)34)2(13,14)4(17,18)6(21,22)8(25,26)35-10(29,30)31/h(H,32,33,34)/p-1
InChIKeyDQMPKXXBBWGASB-UHFFFAOYSA-M
XLogP5.70
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.13
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-(trifluoromethoxy)nonane-1-sulfonate?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-(trifluoromethoxy)nonane-1-sulfonate (CID 162679380) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-(trifluoromethoxy)nonane-1-sulfonate.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-(trifluoromethoxy)nonane-1-sulfonate?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-(trifluoromethoxy)nonane-1-sulfonate is 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)C(F)(F)OC(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-(trifluoromethoxy)nonane-1-sulfonate?
The InChIKey is DQMPKXXBBWGASB-UHFFFAOYSA-M. The full InChI is InChI=1S/C10HF21O4S/c11-1(12,3(15,16)5(19,20)7(23,24)9(27,28)36(32,33)34)2(13,14)4(17,18)6(21,22)8(25,26)35-10(29,30)31/h(H,32,33,34)/p-1.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-(trifluoromethoxy)nonane-1-sulfonate?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-(trifluoromethoxy)nonane-1-sulfonate has a molecular weight of 615.13 g/mol, XLogP of 5.70, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-(trifluoromethoxy)nonane-1-sulfonate is sourced from PubChem (CID 162679380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).