butyl 3,4-dichloro-5-sulfamoylbenzoate

C11H13Cl2NO4S — CID 65382224

IUPACbutyl 3,4-dichloro-5-sulfamoylbenzoate
SMILESCCCCOC(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C11H13Cl2NO4S/c1-2-3-4-18-11(15)7-5-8(12)10(13)9(6-7)19(14,16)17/h5-6H,2-4H2,1H3,(H2,14,16,17)
InChIKeyVMRDLNMOCBNRLX-UHFFFAOYSA-N
MW326.20 g/mol
LogP2.60
Rot. Bonds5

About butyl 3,4-dichloro-5-sulfamoylbenzoate

butyl 3,4-dichloro-5-sulfamoylbenzoate (PubChem CID 65382224) has the molecular formula C11H13Cl2NO4S and a molecular weight of 326.20 g/mol. Its IUPAC name is butyl 3,4-dichloro-5-sulfamoylbenzoate.

Molecular Properties

Compound Namebutyl 3,4-dichloro-5-sulfamoylbenzoate
PubChem CID65382224
Molecular FormulaC11H13Cl2NO4S
Molecular Weight326.20 g/mol
Exact Mass324.99
IUPAC Namebutyl 3,4-dichloro-5-sulfamoylbenzoate
SMILESCCCCOC(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C11H13Cl2NO4S/c1-2-3-4-18-11(15)7-5-8(12)10(13)9(6-7)19(14,16)17/h5-6H,2-4H2,1H3,(H2,14,16,17)
InChIKeyVMRDLNMOCBNRLX-UHFFFAOYSA-N
XLogP2.60
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 52.60
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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Related Compounds

pentyl 3,4-dichloro-5-sulfamoylbenzoate
CID 65382710
butyl 4-bromo-3-chloro-5-sulfamoylbenzoate
CID 81295306
3,3-dimethylbutyl 3,4-dichloro-5-sulfamoylbenzoate
CID 66226465
butyl 3-amino-4,5-dichlorobenzoate
CID 56828506
propyl 4-bromo-3-chloro-5-sulfamoylbenzoate
CID 81295205
octyl 3-amino-4,5-dichlorobenzoate
CID 63446891
butyl 4-methoxy-3-sulfamoylbenzoate
CID 60724472
2-butoxyethyl 3-chloro-5-sulfamoylbenzoate
CID 65380469
hexyl 4-bromo-3-sulfamoylbenzoate
CID 60769028
pentyl 4-chloro-2-fluoro-5-sulfamoylbenzoate
CID 65379672
butyl 4-sulfamoylbenzoate
CID 23274639
butyl 3-chloro-4-fluorobenzoate
CID 79020284

Frequently Asked Questions

What is the IUPAC name of butyl 3,4-dichloro-5-sulfamoylbenzoate?
The IUPAC name of butyl 3,4-dichloro-5-sulfamoylbenzoate (CID 65382224) is butyl 3,4-dichloro-5-sulfamoylbenzoate.
What is the SMILES notation for butyl 3,4-dichloro-5-sulfamoylbenzoate?
The canonical SMILES for butyl 3,4-dichloro-5-sulfamoylbenzoate is CCCCOC(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1.
What is the InChIKey of butyl 3,4-dichloro-5-sulfamoylbenzoate?
The InChIKey is VMRDLNMOCBNRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO4S/c1-2-3-4-18-11(15)7-5-8(12)10(13)9(6-7)19(14,16)17/h5-6H,2-4H2,1H3,(H2,14,16,17).
What are the key properties of butyl 3,4-dichloro-5-sulfamoylbenzoate?
butyl 3,4-dichloro-5-sulfamoylbenzoate has a molecular weight of 326.20 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3,4-dichloro-5-sulfamoylbenzoate is sourced from PubChem (CID 65382224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).