tert-butyl 3-[(2-acetyloxybenzoyl)oxysulfamoyl]-2-methylsulfonylbenzoate

C21H23NO10S2 — CID 67213749

IUPACtert-butyl 3-[(2-acetyloxybenzoyl)oxysulfamoyl]-2-methylsulfonylbenzoate
SMILESCC(=O)Oc1ccccc1C(=O)ONS(=O)(=O)c1cccc(C(=O)OC(C)(C)C)c1S(C)(=O)=O
InChIInChI=1S/C21H23NO10S2/c1-13(23)30-16-11-7-6-9-14(16)20(25)32-22-34(28,29)17-12-8-10-15(18(17)33(5,26)27)19(24)31-21(2,3)4/h6-12,22H,1-5H3
InChIKeyNMVOZUXDJPNKJB-UHFFFAOYSA-N
MW513.55 g/mol
LogP2.02
Rot. Bonds7

About tert-butyl 3-[(2-acetyloxybenzoyl)oxysulfamoyl]-2-methylsulfonylbenzoate

tert-butyl 3-[(2-acetyloxybenzoyl)oxysulfamoyl]-2-methylsulfonylbenzoate (PubChem CID 67213749) has the molecular formula C21H23NO10S2 and a molecular weight of 513.55 g/mol. Its IUPAC name is tert-butyl 3-[(2-acetyloxybenzoyl)oxysulfamoyl]-2-methylsulfonylbenzoate.

Molecular Properties

Compound Nametert-butyl 3-[(2-acetyloxybenzoyl)oxysulfamoyl]-2-methylsulfonylbenzoate
PubChem CID67213749
Molecular FormulaC21H23NO10S2
Molecular Weight513.55 g/mol
Exact Mass513.08
IUPAC Nametert-butyl 3-[(2-acetyloxybenzoyl)oxysulfamoyl]-2-methylsulfonylbenzoate
SMILESCC(=O)Oc1ccccc1C(=O)ONS(=O)(=O)c1cccc(C(=O)OC(C)(C)C)c1S(C)(=O)=O
InChIInChI=1S/C21H23NO10S2/c1-13(23)30-16-11-7-6-9-14(16)20(25)32-22-34(28,29)17-12-8-10-15(18(17)33(5,26)27)19(24)31-21(2,3)4/h6-12,22H,1-5H3
InChIKeyNMVOZUXDJPNKJB-UHFFFAOYSA-N
XLogP2.02
TPSA159.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-acetyloxybenzoyl)oxysulfamoyl]-2-methylsulfonylbenzoate?
The IUPAC name of tert-butyl 3-[(2-acetyloxybenzoyl)oxysulfamoyl]-2-methylsulfonylbenzoate (CID 67213749) is tert-butyl 3-[(2-acetyloxybenzoyl)oxysulfamoyl]-2-methylsulfonylbenzoate.
What is the SMILES notation for tert-butyl 3-[(2-acetyloxybenzoyl)oxysulfamoyl]-2-methylsulfonylbenzoate?
The canonical SMILES for tert-butyl 3-[(2-acetyloxybenzoyl)oxysulfamoyl]-2-methylsulfonylbenzoate is CC(=O)Oc1ccccc1C(=O)ONS(=O)(=O)c1cccc(C(=O)OC(C)(C)C)c1S(C)(=O)=O.
What is the InChIKey of tert-butyl 3-[(2-acetyloxybenzoyl)oxysulfamoyl]-2-methylsulfonylbenzoate?
The InChIKey is NMVOZUXDJPNKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO10S2/c1-13(23)30-16-11-7-6-9-14(16)20(25)32-22-34(28,29)17-12-8-10-15(18(17)33(5,26)27)19(24)31-21(2,3)4/h6-12,22H,1-5H3.
What are the key properties of tert-butyl 3-[(2-acetyloxybenzoyl)oxysulfamoyl]-2-methylsulfonylbenzoate?
tert-butyl 3-[(2-acetyloxybenzoyl)oxysulfamoyl]-2-methylsulfonylbenzoate has a molecular weight of 513.55 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-acetyloxybenzoyl)oxysulfamoyl]-2-methylsulfonylbenzoate is sourced from PubChem (CID 67213749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).