ethyl benzenesulfonate;ethyl 4-methylbenzenesulfonate;ethyl 2,2,2-trifluoroacetate;ethyl trifluoromethanesulfonate;methyl benzenesulfonate;methyl hydrogen sulfate;methyl 4-methylbenzenesulfonate;methyl trifluoromethanesulfonate;2,2,2-trifluoroacetic acid

C44H58F12O26S7 — CID 175240114

IUPACethyl benzenesulfonate;ethyl 4-methylbenzenesulfonate;ethyl 2,2,2-trifluoroacetate;ethyl trifluoromethanesulfonate;methyl benzenesulfonate;methyl hydrogen sulfate;methyl 4-methylbenzenesulfonate;methyl trifluoromethanesulfonate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)C(F)(F)F.CCOS(=O)(=O)C(F)(F)F.CCOS(=O)(=O)c1ccc(C)cc1.CCOS(=O)(=O)c1ccccc1.COS(=O)(=O)C(F)(F)F.COS(=O)(=O)O.COS(=O)(=O)c1ccc(C)cc1.COS(=O)(=O)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H12O3S.2C8H10O3S.C7H8O3S.C4H5F3O2.C3H5F3O3S.C2H3F3O3S.C2HF3O2.CH4O4S/c1-3-12-13(10,11)9-6-4-8(2)5-7-9;1-7-3-5-8(6-4-7)12(9,10)11-2;1-2-11-12(9,10)8-6-4-3-5-7-8;1-10-11(8,9)7-5-3-2-4-6-7;1-2-9-3(8)4(5,6)7;1-2-9-10(7,8)3(4,5)6;1-8-9(6,7)2(3,4)5;3-2(4,5)1(6)7;1-5-6(2,3)4/h4-7H,3H2,1-2H3;3-6H,1-2H3;3-7H,2H2,1H3;2-6H,1H3;2H2,1H3;2H2,1H3;1H3;(H,6,7);1H3,(H,2,3,4)
InChIKeyOZHWKXHDGXFABF-UHFFFAOYSA-N
MW1455.37 g/mol
LogP8.02
Rot. Bonds15

About ethyl benzenesulfonate;ethyl 4-methylbenzenesulfonate;ethyl 2,2,2-trifluoroacetate;ethyl trifluoromethanesulfonate;methyl benzenesulfonate;methyl hydrogen sulfate;methyl 4-methylbenzenesulfonate;methyl trifluoromethanesulfonate;2,2,2-trifluoroacetic acid

ethyl benzenesulfonate;ethyl 4-methylbenzenesulfonate;ethyl 2,2,2-trifluoroacetate;ethyl trifluoromethanesulfonate;methyl benzenesulfonate;methyl hydrogen sulfate;methyl 4-methylbenzenesulfonate;methyl trifluoromethanesulfonate;2,2,2-trifluoroacetic acid (PubChem CID 175240114) has the molecular formula C44H58F12O26S7 and a molecular weight of 1455.37 g/mol. Its IUPAC name is ethyl benzenesulfonate;ethyl 4-methylbenzenesulfonate;ethyl 2,2,2-trifluoroacetate;ethyl trifluoromethanesulfonate;methyl benzenesulfonate;methyl hydrogen sulfate;methyl 4-methylbenzenesulfonate;methyl trifluoromethanesulfonate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl benzenesulfonate;ethyl 4-methylbenzenesulfonate;ethyl 2,2,2-trifluoroacetate;ethyl trifluoromethanesulfonate;methyl benzenesulfonate;methyl hydrogen sulfate;methyl 4-methylbenzenesulfonate;methyl trifluoromethanesulfonate;2,2,2-trifluoroacetic acid
PubChem CID175240114
Molecular FormulaC44H58F12O26S7
Molecular Weight1455.37 g/mol
Exact Mass1454.11
IUPAC Nameethyl benzenesulfonate;ethyl 4-methylbenzenesulfonate;ethyl 2,2,2-trifluoroacetate;ethyl trifluoromethanesulfonate;methyl benzenesulfonate;methyl hydrogen sulfate;methyl 4-methylbenzenesulfonate;methyl trifluoromethanesulfonate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)C(F)(F)F.CCOS(=O)(=O)C(F)(F)F.CCOS(=O)(=O)c1ccc(C)cc1.CCOS(=O)(=O)c1ccccc1.COS(=O)(=O)C(F)(F)F.COS(=O)(=O)O.COS(=O)(=O)c1ccc(C)cc1.COS(=O)(=O)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H12O3S.2C8H10O3S.C7H8O3S.C4H5F3O2.C3H5F3O3S.C2H3F3O3S.C2HF3O2.CH4O4S/c1-3-12-13(10,11)9-6-4-8(2)5-7-9;1-7-3-5-8(6-4-7)12(9,10)11-2;1-2-11-12(9,10)8-6-4-3-5-7-8;1-10-11(8,9)7-5-3-2-4-6-7;1-2-9-3(8)4(5,6)7;1-2-9-10(7,8)3(4,5)6;1-8-9(6,7)2(3,4)5;3-2(4,5)1(6)7;1-5-6(2,3)4/h4-7H,3H2,1-2H3;3-6H,1-2H3;3-7H,2H2,1H3;2-6H,1H3;2H2,1H3;2H2,1H3;1H3;(H,6,7);1H3,(H,2,3,4)
InChIKeyOZHWKXHDGXFABF-UHFFFAOYSA-N
XLogP8.02
TPSA387.42 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds15
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001455.37
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze ethyl benzenesulfonate;ethyl 4-methylbenzenesulfonate;ethyl 2,2,2-trifluoroacetate;ethyl trifluoromethanesulfonate;methyl benzenesulfonate;methyl hydrogen sulfate;methyl 4-methylbenzenesulfonate;methyl trifluoromethanesulfonate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl benzenesulfonate;ethyl 4-methylbenzenesulfonate;ethyl 2,2,2-trifluoroacetate;ethyl trifluoromethanesulfonate;methyl benzenesulfonate;methyl hydrogen sulfate;methyl 4-methylbenzenesulfonate;methyl trifluoromethanesulfonate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl benzenesulfonate;ethyl 4-methylbenzenesulfonate;ethyl 2,2,2-trifluoroacetate;ethyl trifluoromethanesulfonate;methyl benzenesulfonate;methyl hydrogen sulfate;methyl 4-methylbenzenesulfonate;methyl trifluoromethanesulfonate;2,2,2-trifluoroacetic acid (CID 175240114) is ethyl benzenesulfonate;ethyl 4-methylbenzenesulfonate;ethyl 2,2,2-trifluoroacetate;ethyl trifluoromethanesulfonate;methyl benzenesulfonate;methyl hydrogen sulfate;methyl 4-methylbenzenesulfonate;methyl trifluoromethanesulfonate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl benzenesulfonate;ethyl 4-methylbenzenesulfonate;ethyl 2,2,2-trifluoroacetate;ethyl trifluoromethanesulfonate;methyl benzenesulfonate;methyl hydrogen sulfate;methyl 4-methylbenzenesulfonate;methyl trifluoromethanesulfonate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl benzenesulfonate;ethyl 4-methylbenzenesulfonate;ethyl 2,2,2-trifluoroacetate;ethyl trifluoromethanesulfonate;methyl benzenesulfonate;methyl hydrogen sulfate;methyl 4-methylbenzenesulfonate;methyl trifluoromethanesulfonate;2,2,2-trifluoroacetic acid is CCOC(=O)C(F)(F)F.CCOS(=O)(=O)C(F)(F)F.CCOS(=O)(=O)c1ccc(C)cc1.CCOS(=O)(=O)c1ccccc1.COS(=O)(=O)C(F)(F)F.COS(=O)(=O)O.COS(=O)(=O)c1ccc(C)cc1.COS(=O)(=O)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl benzenesulfonate;ethyl 4-methylbenzenesulfonate;ethyl 2,2,2-trifluoroacetate;ethyl trifluoromethanesulfonate;methyl benzenesulfonate;methyl hydrogen sulfate;methyl 4-methylbenzenesulfonate;methyl trifluoromethanesulfonate;2,2,2-trifluoroacetic acid?
The InChIKey is OZHWKXHDGXFABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S.2C8H10O3S.C7H8O3S.C4H5F3O2.C3H5F3O3S.C2H3F3O3S.C2HF3O2.CH4O4S/c1-3-12-13(10,11)9-6-4-8(2)5-7-9;1-7-3-5-8(6-4-7)12(9,10)11-2;1-2-11-12(9,10)8-6-4-3-5-7-8;1-10-11(8,9)7-5-3-2-4-6-7;1-2-9-3(8)4(5,6)7;1-2-9-10(7,8)3(4,5)6;1-8-9(6,7)2(3,4)5;3-2(4,5)1(6)7;1-5-6(2,3)4/h4-7H,3H2,1-2H3;3-6H,1-2H3;3-7H,2H2,1H3;2-6H,1H3;2H2,1H3;2H2,1H3;1H3;(H,6,7);1H3,(H,2,3,4).
What are the key properties of ethyl benzenesulfonate;ethyl 4-methylbenzenesulfonate;ethyl 2,2,2-trifluoroacetate;ethyl trifluoromethanesulfonate;methyl benzenesulfonate;methyl hydrogen sulfate;methyl 4-methylbenzenesulfonate;methyl trifluoromethanesulfonate;2,2,2-trifluoroacetic acid?
ethyl benzenesulfonate;ethyl 4-methylbenzenesulfonate;ethyl 2,2,2-trifluoroacetate;ethyl trifluoromethanesulfonate;methyl benzenesulfonate;methyl hydrogen sulfate;methyl 4-methylbenzenesulfonate;methyl trifluoromethanesulfonate;2,2,2-trifluoroacetic acid has a molecular weight of 1455.37 g/mol, XLogP of 8.02, 15 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl benzenesulfonate;ethyl 4-methylbenzenesulfonate;ethyl 2,2,2-trifluoroacetate;ethyl trifluoromethanesulfonate;methyl benzenesulfonate;methyl hydrogen sulfate;methyl 4-methylbenzenesulfonate;methyl trifluoromethanesulfonate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175240114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).