tert-butyl-(2-fluorophenoxy)-dimethylsilane;2-chloro-5-(3-fluoro-4-hydroxybenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;methane

C33H37Cl3F2N2O8S2Si — CID 160504234

IUPACtert-butyl-(2-fluorophenoxy)-dimethylsilane;2-chloro-5-(3-fluoro-4-hydroxybenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;methane
SMILESC.CC(C)(C)[Si](C)(C)Oc1ccccc1F.NS(=O)(=O)c1cc(C(=O)Cl)ccc1Cl.NS(=O)(=O)c1cc(C(=O)c2ccc(O)c(F)c2)ccc1Cl
InChIInChI=1S/C13H9ClFNO4S.C12H19FOSi.C7H5Cl2NO3S.CH4/c14-9-3-1-8(6-12(9)21(16,19)20)13(18)7-2-4-11(17)10(15)5-7;1-12(2,3)15(4,5)14-11-9-7-6-8-10(11)13;8-5-2-1-4(7(9)11)3-6(5)14(10,12)13;/h1-6,17H,(H2,16,19,20);6-9H,1-5H3;1-3H,(H2,10,12,13);1H4
InChIKeyQSEIZSUGTMVPAI-UHFFFAOYSA-N
MW826.24 g/mol
LogP8.28
Rot. Bonds7

About tert-butyl-(2-fluorophenoxy)-dimethylsilane;2-chloro-5-(3-fluoro-4-hydroxybenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;methane

tert-butyl-(2-fluorophenoxy)-dimethylsilane;2-chloro-5-(3-fluoro-4-hydroxybenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;methane (PubChem CID 160504234) has the molecular formula C33H37Cl3F2N2O8S2Si and a molecular weight of 826.24 g/mol. Its IUPAC name is tert-butyl-(2-fluorophenoxy)-dimethylsilane;2-chloro-5-(3-fluoro-4-hydroxybenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;methane.

Molecular Properties

Compound Nametert-butyl-(2-fluorophenoxy)-dimethylsilane;2-chloro-5-(3-fluoro-4-hydroxybenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;methane
PubChem CID160504234
Molecular FormulaC33H37Cl3F2N2O8S2Si
Molecular Weight826.24 g/mol
Exact Mass824.08
IUPAC Nametert-butyl-(2-fluorophenoxy)-dimethylsilane;2-chloro-5-(3-fluoro-4-hydroxybenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;methane
SMILESC.CC(C)(C)[Si](C)(C)Oc1ccccc1F.NS(=O)(=O)c1cc(C(=O)Cl)ccc1Cl.NS(=O)(=O)c1cc(C(=O)c2ccc(O)c(F)c2)ccc1Cl
InChIInChI=1S/C13H9ClFNO4S.C12H19FOSi.C7H5Cl2NO3S.CH4/c14-9-3-1-8(6-12(9)21(16,19)20)13(18)7-2-4-11(17)10(15)5-7;1-12(2,3)15(4,5)14-11-9-7-6-8-10(11)13;8-5-2-1-4(7(9)11)3-6(5)14(10,12)13;/h1-6,17H,(H2,16,19,20);6-9H,1-5H3;1-3H,(H2,10,12,13);1H4
InChIKeyQSEIZSUGTMVPAI-UHFFFAOYSA-N
XLogP8.28
TPSA183.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.24
LogP ≤ 58.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-(2-fluorophenoxy)-dimethylsilane;2-chloro-5-(3-fluoro-4-hydroxybenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;methane?
The IUPAC name of tert-butyl-(2-fluorophenoxy)-dimethylsilane;2-chloro-5-(3-fluoro-4-hydroxybenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;methane (CID 160504234) is tert-butyl-(2-fluorophenoxy)-dimethylsilane;2-chloro-5-(3-fluoro-4-hydroxybenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;methane.
What is the SMILES notation for tert-butyl-(2-fluorophenoxy)-dimethylsilane;2-chloro-5-(3-fluoro-4-hydroxybenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;methane?
The canonical SMILES for tert-butyl-(2-fluorophenoxy)-dimethylsilane;2-chloro-5-(3-fluoro-4-hydroxybenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;methane is C.CC(C)(C)[Si](C)(C)Oc1ccccc1F.NS(=O)(=O)c1cc(C(=O)Cl)ccc1Cl.NS(=O)(=O)c1cc(C(=O)c2ccc(O)c(F)c2)ccc1Cl.
What is the InChIKey of tert-butyl-(2-fluorophenoxy)-dimethylsilane;2-chloro-5-(3-fluoro-4-hydroxybenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;methane?
The InChIKey is QSEIZSUGTMVPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFNO4S.C12H19FOSi.C7H5Cl2NO3S.CH4/c14-9-3-1-8(6-12(9)21(16,19)20)13(18)7-2-4-11(17)10(15)5-7;1-12(2,3)15(4,5)14-11-9-7-6-8-10(11)13;8-5-2-1-4(7(9)11)3-6(5)14(10,12)13;/h1-6,17H,(H2,16,19,20);6-9H,1-5H3;1-3H,(H2,10,12,13);1H4.
What are the key properties of tert-butyl-(2-fluorophenoxy)-dimethylsilane;2-chloro-5-(3-fluoro-4-hydroxybenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;methane?
tert-butyl-(2-fluorophenoxy)-dimethylsilane;2-chloro-5-(3-fluoro-4-hydroxybenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;methane has a molecular weight of 826.24 g/mol, XLogP of 8.28, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-(2-fluorophenoxy)-dimethylsilane;2-chloro-5-(3-fluoro-4-hydroxybenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;methane is sourced from PubChem (CID 160504234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).