bis(3,3,4,4,5,5,6,6,6-nonafluoro-2-iodohexyl) sulfate

C12H6F18I2O4S — CID 54102070

IUPACbis(3,3,4,4,5,5,6,6,6-nonafluoro-2-iodohexyl) sulfate
SMILESO=S(=O)(OCC(I)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC(I)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H6F18I2O4S/c13-5(14,7(17,18)9(21,22)11(25,26)27)3(31)1-35-37(33,34)36-2-4(32)6(15,16)8(19,20)10(23,24)12(28,29)30/h3-4H,1-2H2
InChIKeyNBELKFUTWMNGNI-UHFFFAOYSA-N
MW842.01 g/mol
LogP6.81
Rot. Bonds12

About bis(3,3,4,4,5,5,6,6,6-nonafluoro-2-iodohexyl) sulfate

bis(3,3,4,4,5,5,6,6,6-nonafluoro-2-iodohexyl) sulfate (PubChem CID 54102070) has the molecular formula C12H6F18I2O4S and a molecular weight of 842.01 g/mol. Its IUPAC name is bis(3,3,4,4,5,5,6,6,6-nonafluoro-2-iodohexyl) sulfate.

Molecular Properties

Compound Namebis(3,3,4,4,5,5,6,6,6-nonafluoro-2-iodohexyl) sulfate
PubChem CID54102070
Molecular FormulaC12H6F18I2O4S
Molecular Weight842.01 g/mol
Exact Mass841.78
IUPAC Namebis(3,3,4,4,5,5,6,6,6-nonafluoro-2-iodohexyl) sulfate
SMILESO=S(=O)(OCC(I)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC(I)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H6F18I2O4S/c13-5(14,7(17,18)9(21,22)11(25,26)27)3(31)1-35-37(33,34)36-2-4(32)6(15,16)8(19,20)10(23,24)12(28,29)30/h3-4H,1-2H2
InChIKeyNBELKFUTWMNGNI-UHFFFAOYSA-N
XLogP6.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.01
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-1,1,1,2,2,3,3,4,4-nonafluoro-5-iodohexane
CID 71337308
1,1,1,2,2,3,3,4,4,5,5,6,6,9,9,10,10,11,11,12,12,13,13,14,14,14-hexacosafluoro-7-iodotetradecane
CID 138396298
(2R)-3-chlorosulfonyloxy-1,1,1-trifluoro-2-iodopropane
CID 98115622
2,2-difluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 56776505
ethyl 2,5,5,6,6,7,7,8,8,8-decafluoro-4-iodo-2-(trifluoromethyl)octanoate
CID 19082566
1,1,1,2,2,3,3-heptafluoro-4-iodoheptane
CID 151585042
(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-iodooctyl)benzene
CID 132820969
bis(2-hydroxypropyl) sulfate
CID 175252820
2,2,2-trifluoroethyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
CID 87182986
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-methyldecoxy)-9-methyldecane
CID 175131695
1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-docosafluoroundecane-1-sulfonic acid
CID 134206322
potassium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctane-1-sulfonate
CID 134207418

Frequently Asked Questions

What is the IUPAC name of bis(3,3,4,4,5,5,6,6,6-nonafluoro-2-iodohexyl) sulfate?
The IUPAC name of bis(3,3,4,4,5,5,6,6,6-nonafluoro-2-iodohexyl) sulfate (CID 54102070) is bis(3,3,4,4,5,5,6,6,6-nonafluoro-2-iodohexyl) sulfate.
What is the SMILES notation for bis(3,3,4,4,5,5,6,6,6-nonafluoro-2-iodohexyl) sulfate?
The canonical SMILES for bis(3,3,4,4,5,5,6,6,6-nonafluoro-2-iodohexyl) sulfate is O=S(=O)(OCC(I)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC(I)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of bis(3,3,4,4,5,5,6,6,6-nonafluoro-2-iodohexyl) sulfate?
The InChIKey is NBELKFUTWMNGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F18I2O4S/c13-5(14,7(17,18)9(21,22)11(25,26)27)3(31)1-35-37(33,34)36-2-4(32)6(15,16)8(19,20)10(23,24)12(28,29)30/h3-4H,1-2H2.
What are the key properties of bis(3,3,4,4,5,5,6,6,6-nonafluoro-2-iodohexyl) sulfate?
bis(3,3,4,4,5,5,6,6,6-nonafluoro-2-iodohexyl) sulfate has a molecular weight of 842.01 g/mol, XLogP of 6.81, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,3,4,4,5,5,6,6,6-nonafluoro-2-iodohexyl) sulfate is sourced from PubChem (CID 54102070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).