butyl 2-chloro-4-fluoro-5-sulfamoylbenzoate

C11H13ClFNO4S — CID 65381216

IUPACbutyl 2-chloro-4-fluoro-5-sulfamoylbenzoate
SMILESCCCCOC(=O)c1cc(S(N)(=O)=O)c(F)cc1Cl
InChIInChI=1S/C11H13ClFNO4S/c1-2-3-4-18-11(15)7-5-10(19(14,16)17)9(13)6-8(7)12/h5-6H,2-4H2,1H3,(H2,14,16,17)
InChIKeyNYMGOLRCCWNSRZ-UHFFFAOYSA-N
MW309.75 g/mol
LogP2.08
Rot. Bonds5

About butyl 2-chloro-4-fluoro-5-sulfamoylbenzoate

butyl 2-chloro-4-fluoro-5-sulfamoylbenzoate (PubChem CID 65381216) has the molecular formula C11H13ClFNO4S and a molecular weight of 309.75 g/mol. Its IUPAC name is butyl 2-chloro-4-fluoro-5-sulfamoylbenzoate.

Molecular Properties

Compound Namebutyl 2-chloro-4-fluoro-5-sulfamoylbenzoate
PubChem CID65381216
Molecular FormulaC11H13ClFNO4S
Molecular Weight309.75 g/mol
Exact Mass309.02
IUPAC Namebutyl 2-chloro-4-fluoro-5-sulfamoylbenzoate
SMILESCCCCOC(=O)c1cc(S(N)(=O)=O)c(F)cc1Cl
InChIInChI=1S/C11H13ClFNO4S/c1-2-3-4-18-11(15)7-5-10(19(14,16)17)9(13)6-8(7)12/h5-6H,2-4H2,1H3,(H2,14,16,17)
InChIKeyNYMGOLRCCWNSRZ-UHFFFAOYSA-N
XLogP2.08
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-chloro-4-fluoro-5-sulfamoylbenzoate?
The IUPAC name of butyl 2-chloro-4-fluoro-5-sulfamoylbenzoate (CID 65381216) is butyl 2-chloro-4-fluoro-5-sulfamoylbenzoate.
What is the SMILES notation for butyl 2-chloro-4-fluoro-5-sulfamoylbenzoate?
The canonical SMILES for butyl 2-chloro-4-fluoro-5-sulfamoylbenzoate is CCCCOC(=O)c1cc(S(N)(=O)=O)c(F)cc1Cl.
What is the InChIKey of butyl 2-chloro-4-fluoro-5-sulfamoylbenzoate?
The InChIKey is NYMGOLRCCWNSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO4S/c1-2-3-4-18-11(15)7-5-10(19(14,16)17)9(13)6-8(7)12/h5-6H,2-4H2,1H3,(H2,14,16,17).
What are the key properties of butyl 2-chloro-4-fluoro-5-sulfamoylbenzoate?
butyl 2-chloro-4-fluoro-5-sulfamoylbenzoate has a molecular weight of 309.75 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-chloro-4-fluoro-5-sulfamoylbenzoate is sourced from PubChem (CID 65381216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).