2-propan-2-yloxyethyl 3-sulfamoylbenzoate

C12H17NO5S — CID 60643819

IUPAC2-propan-2-yloxyethyl 3-sulfamoylbenzoate
SMILESCC(C)OCCOC(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C12H17NO5S/c1-9(2)17-6-7-18-12(14)10-4-3-5-11(8-10)19(13,15)16/h3-5,8-9H,6-7H2,1-2H3,(H2,13,15,16)
InChIKeySKXPQRZIZLRKHZ-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.92
Rot. Bonds6

About 2-propan-2-yloxyethyl 3-sulfamoylbenzoate

2-propan-2-yloxyethyl 3-sulfamoylbenzoate (PubChem CID 60643819) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-propan-2-yloxyethyl 3-sulfamoylbenzoate.

Molecular Properties

Compound Name2-propan-2-yloxyethyl 3-sulfamoylbenzoate
PubChem CID60643819
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name2-propan-2-yloxyethyl 3-sulfamoylbenzoate
SMILESCC(C)OCCOC(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C12H17NO5S/c1-9(2)17-6-7-18-12(14)10-4-3-5-11(8-10)19(13,15)16/h3-5,8-9H,6-7H2,1-2H3,(H2,13,15,16)
InChIKeySKXPQRZIZLRKHZ-UHFFFAOYSA-N
XLogP0.92
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxyethyl 3-sulfamoylbenzoate
CID 60642833
2-butoxyethyl 3-sulfamoylbenzoate
CID 65382492
dodecyl 3-sulfamoylbenzoate
CID 57216303
2-benzoyloxyethyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 30547919
2-methoxyethyl 3-chlorosulfonylbenzoate
CID 16770984
2-[3-(diethylsulfamoyl)benzoyl]oxyethyl 3-(diethylsulfamoyl)benzoate
CID 4188820
2-propan-2-yloxyethyl 4-sulfamoyl-1H-pyrrole-2-carboxylate
CID 65382693
2-propan-2-yloxyethyl 5-sulfamoylthiophene-3-carboxylate
CID 60721282
2-propan-2-yloxyethyl 4-bromo-3-chlorosulfonylbenzoate
CID 65375458
2-propan-2-yloxyethyl 2,3-dimethyl-5-sulfamoylbenzoate
CID 65382072
2-propan-2-yloxyethyl 2,3-dimethylquinoxaline-6-carboxylate
CID 71944013
2-propan-2-yloxyethyl 4-hydroxybenzoate
CID 71749586

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxyethyl 3-sulfamoylbenzoate?
The IUPAC name of 2-propan-2-yloxyethyl 3-sulfamoylbenzoate (CID 60643819) is 2-propan-2-yloxyethyl 3-sulfamoylbenzoate.
What is the SMILES notation for 2-propan-2-yloxyethyl 3-sulfamoylbenzoate?
The canonical SMILES for 2-propan-2-yloxyethyl 3-sulfamoylbenzoate is CC(C)OCCOC(=O)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 2-propan-2-yloxyethyl 3-sulfamoylbenzoate?
The InChIKey is SKXPQRZIZLRKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-9(2)17-6-7-18-12(14)10-4-3-5-11(8-10)19(13,15)16/h3-5,8-9H,6-7H2,1-2H3,(H2,13,15,16).
What are the key properties of 2-propan-2-yloxyethyl 3-sulfamoylbenzoate?
2-propan-2-yloxyethyl 3-sulfamoylbenzoate has a molecular weight of 287.34 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxyethyl 3-sulfamoylbenzoate is sourced from PubChem (CID 60643819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).