2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl N-(2,2,2-trifluoroethoxysulfonyl)carbamate

C11H5F18NO5S — CID 100944000

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl N-(2,2,2-trifluoroethoxysulfonyl)carbamate
SMILESO=C(NS(=O)(=O)OCC(F)(F)F)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H5F18NO5S/c12-4(13,1-34-3(31)30-36(32,33)35-2-5(14,15)16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)29/h1-2H2,(H,30,31)
InChIKeyBCEJALHAJHIDEL-UHFFFAOYSA-N
MW605.19 g/mol
LogP4.91
Rot. Bonds10

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl N-(2,2,2-trifluoroethoxysulfonyl)carbamate

2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl N-(2,2,2-trifluoroethoxysulfonyl)carbamate (PubChem CID 100944000) has the molecular formula C11H5F18NO5S and a molecular weight of 605.19 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl N-(2,2,2-trifluoroethoxysulfonyl)carbamate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl N-(2,2,2-trifluoroethoxysulfonyl)carbamate
PubChem CID100944000
Molecular FormulaC11H5F18NO5S
Molecular Weight605.19 g/mol
Exact Mass604.96
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl N-(2,2,2-trifluoroethoxysulfonyl)carbamate
SMILESO=C(NS(=O)(=O)OCC(F)(F)F)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H5F18NO5S/c12-4(13,1-34-3(31)30-36(32,33)35-2-5(14,15)16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)29/h1-2H2,(H,30,31)
InChIKeyBCEJALHAJHIDEL-UHFFFAOYSA-N
XLogP4.91
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.19
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 101486109
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl acetate
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2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-difluoroacetate
CID 98454961
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl prop-2-enoate
CID 3013855
2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
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2,2,2-trifluoroethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
CID 10303542
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 2-chloroprop-2-enoate
CID 139939074
(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-methoxycarbonyloxyoctyl) methyl carbonate
CID 122607499
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl 2-methylidenebutanoate
CID 23539935
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2,2,3,3,4,4,4-heptafluorobutyl carbonate
CID 99769595
1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate
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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl N-(2,2,2-trifluoroethoxysulfonyl)carbamate?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl N-(2,2,2-trifluoroethoxysulfonyl)carbamate (CID 100944000) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl N-(2,2,2-trifluoroethoxysulfonyl)carbamate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl N-(2,2,2-trifluoroethoxysulfonyl)carbamate?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl N-(2,2,2-trifluoroethoxysulfonyl)carbamate is O=C(NS(=O)(=O)OCC(F)(F)F)OCC(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 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl N-(2,2,2-trifluoroethoxysulfonyl)carbamate?
The InChIKey is BCEJALHAJHIDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F18NO5S/c12-4(13,1-34-3(31)30-36(32,33)35-2-5(14,15)16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)29/h1-2H2,(H,30,31).
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl N-(2,2,2-trifluoroethoxysulfonyl)carbamate?
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl N-(2,2,2-trifluoroethoxysulfonyl)carbamate has a molecular weight of 605.19 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl N-(2,2,2-trifluoroethoxysulfonyl)carbamate is sourced from PubChem (CID 100944000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).