2-butoxyethyl 3-sulfamoylbenzoate

C13H19NO5S — CID 65382492

IUPAC2-butoxyethyl 3-sulfamoylbenzoate
SMILESCCCCOCCOC(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C13H19NO5S/c1-2-3-7-18-8-9-19-13(15)11-5-4-6-12(10-11)20(14,16)17/h4-6,10H,2-3,7-9H2,1H3,(H2,14,16,17)
InChIKeyJLTXDVIHTAUMFK-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.31
Rot. Bonds8

About 2-butoxyethyl 3-sulfamoylbenzoate

2-butoxyethyl 3-sulfamoylbenzoate (PubChem CID 65382492) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 2-butoxyethyl 3-sulfamoylbenzoate.

Molecular Properties

Compound Name2-butoxyethyl 3-sulfamoylbenzoate
PubChem CID65382492
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name2-butoxyethyl 3-sulfamoylbenzoate
SMILESCCCCOCCOC(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C13H19NO5S/c1-2-3-7-18-8-9-19-13(15)11-5-4-6-12(10-11)20(14,16)17/h4-6,10H,2-3,7-9H2,1H3,(H2,14,16,17)
InChIKeyJLTXDVIHTAUMFK-UHFFFAOYSA-N
XLogP1.31
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.31
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
dodecyl 3-sulfamoylbenzoate
CID 57216303
3-(2-butoxyethoxycarbonyl)benzoic acid
CID 54097430
2-butoxyethyl 3-chloro-5-sulfamoylbenzoate
CID 65380469
sodium 3-butoxycarbonylbenzenesulfonate
CID 23704490
2-propan-2-yloxyethyl 3-sulfamoylbenzoate
CID 60643819
3-undecoxycarbonylbenzenesulfonic acid
CID 90246277
2-decoxyethyl 3-butylbenzoate
CID 140608717
heptyl 3-chlorosulfonylbenzoate
CID 65374308
butyl 4-sulfamoylbenzoate
CID 23274639
2-[3-(diethylsulfamoyl)benzoyl]oxyethyl 3-(diethylsulfamoyl)benzoate
CID 4188820
butyl 3-methylsulfonylbenzenecarboperoxoate
CID 174501040

Frequently Asked Questions

What is the IUPAC name of 2-butoxyethyl 3-sulfamoylbenzoate?
The IUPAC name of 2-butoxyethyl 3-sulfamoylbenzoate (CID 65382492) is 2-butoxyethyl 3-sulfamoylbenzoate.
What is the SMILES notation for 2-butoxyethyl 3-sulfamoylbenzoate?
The canonical SMILES for 2-butoxyethyl 3-sulfamoylbenzoate is CCCCOCCOC(=O)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 2-butoxyethyl 3-sulfamoylbenzoate?
The InChIKey is JLTXDVIHTAUMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-2-3-7-18-8-9-19-13(15)11-5-4-6-12(10-11)20(14,16)17/h4-6,10H,2-3,7-9H2,1H3,(H2,14,16,17).
What are the key properties of 2-butoxyethyl 3-sulfamoylbenzoate?
2-butoxyethyl 3-sulfamoylbenzoate has a molecular weight of 301.36 g/mol, XLogP of 1.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyethyl 3-sulfamoylbenzoate is sourced from PubChem (CID 65382492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).