2-butoxyethyl 3-chloro-5-sulfamoylbenzoate

C13H18ClNO5S — CID 65380469

IUPAC2-butoxyethyl 3-chloro-5-sulfamoylbenzoate
SMILESCCCCOCCOC(=O)c1cc(Cl)cc(S(N)(=O)=O)c1
InChIInChI=1S/C13H18ClNO5S/c1-2-3-4-19-5-6-20-13(16)10-7-11(14)9-12(8-10)21(15,17)18/h7-9H,2-6H2,1H3,(H2,15,17,18)
InChIKeyAXVFYWJUBUCZEY-UHFFFAOYSA-N
MW335.81 g/mol
LogP1.96
Rot. Bonds8

About 2-butoxyethyl 3-chloro-5-sulfamoylbenzoate

2-butoxyethyl 3-chloro-5-sulfamoylbenzoate (PubChem CID 65380469) has the molecular formula C13H18ClNO5S and a molecular weight of 335.81 g/mol. Its IUPAC name is 2-butoxyethyl 3-chloro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name2-butoxyethyl 3-chloro-5-sulfamoylbenzoate
PubChem CID65380469
Molecular FormulaC13H18ClNO5S
Molecular Weight335.81 g/mol
Exact Mass335.06
IUPAC Name2-butoxyethyl 3-chloro-5-sulfamoylbenzoate
SMILESCCCCOCCOC(=O)c1cc(Cl)cc(S(N)(=O)=O)c1
InChIInChI=1S/C13H18ClNO5S/c1-2-3-4-19-5-6-20-13(16)10-7-11(14)9-12(8-10)21(15,17)18/h7-9H,2-6H2,1H3,(H2,15,17,18)
InChIKeyAXVFYWJUBUCZEY-UHFFFAOYSA-N
XLogP1.96
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 51.96
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-butoxyethyl 3-sulfamoylbenzoate
CID 65382492
butyl 3,4-dichloro-5-sulfamoylbenzoate
CID 65382224
N-butyl-3-chloro-5-sulfamoylbenzamide
CID 65374212
butyl 4-sulfamoylbenzoate
CID 23274639
butyl 4-bromo-3-chloro-5-sulfamoylbenzoate
CID 81295306
2-methoxyethyl 3-bromo-5-sulfamoylbenzoate
CID 65380862
pentyl 3,4-dichloro-5-sulfamoylbenzoate
CID 65382710
2-propoxyethyl 5-chloro-2-methyl-3-sulfamoylbenzoate
CID 82879650
2-propoxyethyl 3-bromo-5-chlorosulfonylbenzoate
CID 65373572
2-(2-methoxyethoxy)ethyl 3-chloro-5-methylbenzoate
CID 176947358
2-hexoxyethyl 3,5-dimethylbenzoate
CID 140608548
2-ethoxyethyl 3-sulfamoylbenzoate
CID 60642833

Frequently Asked Questions

What is the IUPAC name of 2-butoxyethyl 3-chloro-5-sulfamoylbenzoate?
The IUPAC name of 2-butoxyethyl 3-chloro-5-sulfamoylbenzoate (CID 65380469) is 2-butoxyethyl 3-chloro-5-sulfamoylbenzoate.
What is the SMILES notation for 2-butoxyethyl 3-chloro-5-sulfamoylbenzoate?
The canonical SMILES for 2-butoxyethyl 3-chloro-5-sulfamoylbenzoate is CCCCOCCOC(=O)c1cc(Cl)cc(S(N)(=O)=O)c1.
What is the InChIKey of 2-butoxyethyl 3-chloro-5-sulfamoylbenzoate?
The InChIKey is AXVFYWJUBUCZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO5S/c1-2-3-4-19-5-6-20-13(16)10-7-11(14)9-12(8-10)21(15,17)18/h7-9H,2-6H2,1H3,(H2,15,17,18).
What are the key properties of 2-butoxyethyl 3-chloro-5-sulfamoylbenzoate?
2-butoxyethyl 3-chloro-5-sulfamoylbenzoate has a molecular weight of 335.81 g/mol, XLogP of 1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyethyl 3-chloro-5-sulfamoylbenzoate is sourced from PubChem (CID 65380469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).