1,1,2,2-tetrafluoro-5-(8-methyldibenzofuran-3-yl)sulfonyloxypentane-1-sulfonic acid

C18H16F4O7S2 — CID 144591811

IUPAC1,1,2,2-tetrafluoro-5-(8-methyldibenzofuran-3-yl)sulfonyloxypentane-1-sulfonic acid
SMILESCc1ccc2oc3cc(S(=O)(=O)OCCCC(F)(F)C(F)(F)S(=O)(=O)O)ccc3c2c1
InChIInChI=1S/C18H16F4O7S2/c1-11-3-6-15-14(9-11)13-5-4-12(10-16(13)29-15)30(23,24)28-8-2-7-17(19,20)18(21,22)31(25,26)27/h3-6,9-10H,2,7-8H2,1H3,(H,25,26,27)
InChIKeyFTQXNXMMOVEHLX-UHFFFAOYSA-N
MW484.45 g/mol
LogP4.50
Rot. Bonds8

About 1,1,2,2-tetrafluoro-5-(8-methyldibenzofuran-3-yl)sulfonyloxypentane-1-sulfonic acid

1,1,2,2-tetrafluoro-5-(8-methyldibenzofuran-3-yl)sulfonyloxypentane-1-sulfonic acid (PubChem CID 144591811) has the molecular formula C18H16F4O7S2 and a molecular weight of 484.45 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-5-(8-methyldibenzofuran-3-yl)sulfonyloxypentane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-5-(8-methyldibenzofuran-3-yl)sulfonyloxypentane-1-sulfonic acid
PubChem CID144591811
Molecular FormulaC18H16F4O7S2
Molecular Weight484.45 g/mol
Exact Mass484.03
IUPAC Name1,1,2,2-tetrafluoro-5-(8-methyldibenzofuran-3-yl)sulfonyloxypentane-1-sulfonic acid
SMILESCc1ccc2oc3cc(S(=O)(=O)OCCCC(F)(F)C(F)(F)S(=O)(=O)O)ccc3c2c1
InChIInChI=1S/C18H16F4O7S2/c1-11-3-6-15-14(9-11)13-5-4-12(10-16(13)29-15)30(23,24)28-8-2-7-17(19,20)18(21,22)31(25,26)27/h3-6,9-10H,2,7-8H2,1H3,(H,25,26,27)
InChIKeyFTQXNXMMOVEHLX-UHFFFAOYSA-N
XLogP4.50
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.45
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(1-Benzofuran-5-yl)phenyl] 4-fluorobenzenesulfonate
CID 155519083
[4-(1-Benzofuran-5-yl)phenyl] propane-1-sulfonate
CID 155520260
[4-(1-Benzofuran-5-yl)phenyl] 4-methylbenzenesulfonate
CID 155540983
[4-(1-Benzofuran-5-yl)phenyl] benzenesulfonate
CID 155556148
[4-(1-Benzofuran-5-yl)phenyl] ethanesulfonate
CID 155558376
3-(3-Fluoro-4-methoxy-phenyl)-2-(4-methanesulfonyl-phenyl)-benzofuran
CID 44316044
4-[3-(3-Fluoro-4-methoxy-phenyl)-benzofuran-2-yl]-benzenesulfonamide
CID 10408494
8-Oxatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-sulfonyl chloride
CID 22179305
5-Ethyl-3-(4-Fluorophenylsulfonyl)-2-methyl-1-benzofuran
CID 57418585
3-(4-Fluorophenylsulfonyl)-5-isopropyl-2-methyl-1-benzofuran
CID 90857575
5-Ethyl-3-(2-fluorophenylsulfonyl)-2-methyl-1-benzofuran
CID 123564615
5-Ethyl-3-(3-fluorophenylsulfonyl)-2-methyl-1-benzofuran
CID 123702574

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-5-(8-methyldibenzofuran-3-yl)sulfonyloxypentane-1-sulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-5-(8-methyldibenzofuran-3-yl)sulfonyloxypentane-1-sulfonic acid (CID 144591811) is 1,1,2,2-tetrafluoro-5-(8-methyldibenzofuran-3-yl)sulfonyloxypentane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-5-(8-methyldibenzofuran-3-yl)sulfonyloxypentane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-5-(8-methyldibenzofuran-3-yl)sulfonyloxypentane-1-sulfonic acid is Cc1ccc2oc3cc(S(=O)(=O)OCCCC(F)(F)C(F)(F)S(=O)(=O)O)ccc3c2c1.
What is the InChIKey of 1,1,2,2-tetrafluoro-5-(8-methyldibenzofuran-3-yl)sulfonyloxypentane-1-sulfonic acid?
The InChIKey is FTQXNXMMOVEHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4O7S2/c1-11-3-6-15-14(9-11)13-5-4-12(10-16(13)29-15)30(23,24)28-8-2-7-17(19,20)18(21,22)31(25,26)27/h3-6,9-10H,2,7-8H2,1H3,(H,25,26,27).
What are the key properties of 1,1,2,2-tetrafluoro-5-(8-methyldibenzofuran-3-yl)sulfonyloxypentane-1-sulfonic acid?
1,1,2,2-tetrafluoro-5-(8-methyldibenzofuran-3-yl)sulfonyloxypentane-1-sulfonic acid has a molecular weight of 484.45 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-5-(8-methyldibenzofuran-3-yl)sulfonyloxypentane-1-sulfonic acid is sourced from PubChem (CID 144591811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).