1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11-icosafluoroundecyl carbonochloridate

C12H3ClF20O2 — CID 88826729

IUPAC1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11-icosafluoroundecyl carbonochloridate
SMILESO=C(Cl)OC(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)C(F)C(F)F
InChIInChI=1S/C12H3ClF20O2/c13-4(34)35-3(17)6(20,21)8(24,25)10(28,29)12(32,33)11(30,31)9(26,27)7(22,23)5(18,19)1(14)2(15)16/h1-3H
InChIKeyLDBBMKIBOTZSNN-UHFFFAOYSA-N
MW594.57 g/mol
LogP7.34
Rot. Bonds11

About 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11-icosafluoroundecyl carbonochloridate

1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11-icosafluoroundecyl carbonochloridate (PubChem CID 88826729) has the molecular formula C12H3ClF20O2 and a molecular weight of 594.57 g/mol. Its IUPAC name is 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11-icosafluoroundecyl carbonochloridate.

Molecular Properties

Compound Name1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11-icosafluoroundecyl carbonochloridate
PubChem CID88826729
Molecular FormulaC12H3ClF20O2
Molecular Weight594.57 g/mol
Exact Mass593.95
IUPAC Name1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11-icosafluoroundecyl carbonochloridate
SMILESO=C(Cl)OC(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)C(F)C(F)F
InChIInChI=1S/C12H3ClF20O2/c13-4(34)35-3(17)6(20,21)8(24,25)10(28,29)12(32,33)11(30,31)9(26,27)7(22,23)5(18,19)1(14)2(15)16/h1-3H
InChIKeyLDBBMKIBOTZSNN-UHFFFAOYSA-N
XLogP7.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.57
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctyl hydrogen carbonate
CID 89413924
1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-heptadecafluorononyl prop-2-enoate
CID 22465163
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12-tricosafluorododecane-1-sulfonyl fluoride
CID 89466589
1,2,2,3,3,4,5,5-octafluoropentyl N-ethenylcarbamate
CID 87085834
2,2,3,3,4,4,5,5,6,7,7-undecafluoroheptyl propanoate
CID 163999014
1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl carbonochloridate
CID 87686124
lithium 1,2,2,3,3,4,4,5,5,6,6,7,8,8-tetradecafluorooctane-1-sulfonate
CID 134206668
1,2,2,3,3,4,4,4-octafluorobutyl 2-methylprop-2-enoate
CID 22610830
1,2,2,3,3,4,4,5,5-nonafluoropentyl 2-methylprop-2-enoate
CID 19024310
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11-henicosafluoro-11-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-henicosafluoroundecoxy)undecane
CID 88791163
1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10-octadecafluorodecane-1-sulfonic acid;prop-2-en-1-amine
CID 175165530
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl 3,4,4,5,5,6,6,7,7,8,9,9-dodecafluoro-2-propylidenenonanoate
CID 175572440

Frequently Asked Questions

What is the IUPAC name of 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11-icosafluoroundecyl carbonochloridate?
The IUPAC name of 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11-icosafluoroundecyl carbonochloridate (CID 88826729) is 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11-icosafluoroundecyl carbonochloridate.
What is the SMILES notation for 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11-icosafluoroundecyl carbonochloridate?
The canonical SMILES for 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11-icosafluoroundecyl carbonochloridate is O=C(Cl)OC(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)C(F)C(F)F.
What is the InChIKey of 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11-icosafluoroundecyl carbonochloridate?
The InChIKey is LDBBMKIBOTZSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3ClF20O2/c13-4(34)35-3(17)6(20,21)8(24,25)10(28,29)12(32,33)11(30,31)9(26,27)7(22,23)5(18,19)1(14)2(15)16/h1-3H.
What are the key properties of 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11-icosafluoroundecyl carbonochloridate?
1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11-icosafluoroundecyl carbonochloridate has a molecular weight of 594.57 g/mol, XLogP of 7.34, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11-icosafluoroundecyl carbonochloridate is sourced from PubChem (CID 88826729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).