1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl 6-cyanonaphthalene-2-carboxylate

C16H6F9NO4S — CID 154365403

IUPAC1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl 6-cyanonaphthalene-2-carboxylate
SMILESN#Cc1ccc2cc(C(=O)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc2c1
InChIInChI=1S/C16H6F9NO4S/c17-13(18,15(21,22)23)14(19,20)16(24,25)31(28,29)30-12(27)11-4-3-9-5-8(7-26)1-2-10(9)6-11/h1-6H
InChIKeyARMCSYZRIBAAPU-UHFFFAOYSA-N
MW479.28 g/mol
LogP4.62
Rot. Bonds5

About 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl 6-cyanonaphthalene-2-carboxylate

1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl 6-cyanonaphthalene-2-carboxylate (PubChem CID 154365403) has the molecular formula C16H6F9NO4S and a molecular weight of 479.28 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl 6-cyanonaphthalene-2-carboxylate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl 6-cyanonaphthalene-2-carboxylate
PubChem CID154365403
Molecular FormulaC16H6F9NO4S
Molecular Weight479.28 g/mol
Exact Mass478.99
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl 6-cyanonaphthalene-2-carboxylate
SMILESN#Cc1ccc2cc(C(=O)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc2c1
InChIInChI=1S/C16H6F9NO4S/c17-13(18,15(21,22)23)14(19,20)16(24,25)31(28,29)30-12(27)11-4-3-9-5-8(7-26)1-2-10(9)6-11/h1-6H
InChIKeyARMCSYZRIBAAPU-UHFFFAOYSA-N
XLogP4.62
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.28
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-cyanophenyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzoate
CID 71320861
bis(trifluoromethylsulfonyl) benzene-1,3-dicarboxylate
CID 139533722
6-cyano-3-[4,4,4-trifluoro-3-[5-sulfo-7-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracen-2-yl]peroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid
CID 138492437
[4-(4-cyanophenyl)phenyl] naphthalene-2-carboxylate
CID 3930528
(4-methoxyphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 10740082
anthracene-2,6-dicarbonitrile
CID 89012264
(4-cyanophenyl) 3-fluoro-4-(trifluoromethyl)benzoate
CID 91730951
(6-cyanonaphthalen-2-yl)carbamic acid;2,2,2-trifluoroacetic acid
CID 70060134
[6-[3-(4-cyanophenyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
CID 88994765
trifluoromethylsulfonyl benzoate
CID 11064956
methyl 4-amino-6-cyanonaphthalene-2-carboxylate
CID 18680096
[[2-(4-cyanophenyl)-2-oxoethyl]-bis(2-hydroxyethyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 139752852

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl 6-cyanonaphthalene-2-carboxylate?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl 6-cyanonaphthalene-2-carboxylate (CID 154365403) is 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl 6-cyanonaphthalene-2-carboxylate.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl 6-cyanonaphthalene-2-carboxylate?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl 6-cyanonaphthalene-2-carboxylate is N#Cc1ccc2cc(C(=O)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc2c1.
What is the InChIKey of 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl 6-cyanonaphthalene-2-carboxylate?
The InChIKey is ARMCSYZRIBAAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6F9NO4S/c17-13(18,15(21,22)23)14(19,20)16(24,25)31(28,29)30-12(27)11-4-3-9-5-8(7-26)1-2-10(9)6-11/h1-6H.
What are the key properties of 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl 6-cyanonaphthalene-2-carboxylate?
1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl 6-cyanonaphthalene-2-carboxylate has a molecular weight of 479.28 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl 6-cyanonaphthalene-2-carboxylate is sourced from PubChem (CID 154365403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).