ethyl 3-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]benzoate

C19H13F9O5S — CID 10530075

IUPACethyl 3-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2)c1
InChIInChI=1S/C19H13F9O5S/c1-2-32-15(29)13-7-3-5-11(9-13)12-6-4-8-14(10-12)33-34(30,31)19(27,28)17(22,23)16(20,21)18(24,25)26/h3-10H,2H2,1H3
InChIKeyJVSILINXEQSOOK-UHFFFAOYSA-N
MW524.36 g/mol
LogP5.66
Rot. Bonds8

About ethyl 3-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]benzoate

ethyl 3-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]benzoate (PubChem CID 10530075) has the molecular formula C19H13F9O5S and a molecular weight of 524.36 g/mol. Its IUPAC name is ethyl 3-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]benzoate
PubChem CID10530075
Molecular FormulaC19H13F9O5S
Molecular Weight524.36 g/mol
Exact Mass524.03
IUPAC Nameethyl 3-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2)c1
InChIInChI=1S/C19H13F9O5S/c1-2-32-15(29)13-7-3-5-11(9-13)12-6-4-8-14(10-12)33-34(30,31)19(27,28)17(22,23)16(20,21)18(24,25)26/h3-10H,2H2,1H3
InChIKeyJVSILINXEQSOOK-UHFFFAOYSA-N
XLogP5.66
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.36
LogP ≤ 55.66
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

Methyl 3-(2,2-dioxo-1,2lambda6-benzoxathiin-6-yl)benzoate
CID 118729385
Ethyl 3-[(benzylsulfonyl)oxy]benzoate
CID 1772458
Dimethyl 5-[[(Trifluoromethyl)sulfonyl]oxy]isophthalate
CID 10617248
4-(Nonafluorobutylsulfonyloxy)benzoic acid ethyl ester
CID 10789614
ethyl 4-(2,2-dioxo-3H-1,2lambda6-benzoxathiepin-9-yl)benzoate
CID 168278241
ethyl 4-(2,2-dioxo-3H-1,2lambda6-benzoxathiepin-8-yl)benzoate
CID 168289459
ethyl 4-(2,2-dioxo-3H-1,2lambda6-benzoxathiepin-7-yl)benzoate
CID 168292652
Methyl 3-trifluoromethanesulfonyloxybenzoate
CID 10913040
Ethyl 6-(((trifluoromethyl)sulfonyl)oxy)-2-naphthoate
CID 22002856
6-Fluoro-3-methyl-4-trifluoromethane-sulfonyloxynaphthalene-2-carboxylic acid methyl ester
CID 59350818
Ethyl 3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 58135270
Methyl 6-(((trifluoromethyl)sulfonyl)oxy)-2-naphthoate
CID 87509403

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]benzoate?
The IUPAC name of ethyl 3-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]benzoate (CID 10530075) is ethyl 3-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]benzoate.
What is the SMILES notation for ethyl 3-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]benzoate?
The canonical SMILES for ethyl 3-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]benzoate is CCOC(=O)c1cccc(-c2cccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2)c1.
What is the InChIKey of ethyl 3-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]benzoate?
The InChIKey is JVSILINXEQSOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F9O5S/c1-2-32-15(29)13-7-3-5-11(9-13)12-6-4-8-14(10-12)33-34(30,31)19(27,28)17(22,23)16(20,21)18(24,25)26/h3-10H,2H2,1H3.
What are the key properties of ethyl 3-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]benzoate?
ethyl 3-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]benzoate has a molecular weight of 524.36 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]benzoate is sourced from PubChem (CID 10530075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).