pentyl 3,4-dichloro-5-sulfamoylbenzoate

C12H15Cl2NO4S — CID 65382710

IUPACpentyl 3,4-dichloro-5-sulfamoylbenzoate
SMILESCCCCCOC(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C12H15Cl2NO4S/c1-2-3-4-5-19-12(16)8-6-9(13)11(14)10(7-8)20(15,17)18/h6-7H,2-5H2,1H3,(H2,15,17,18)
InChIKeyANQUNFJHYFEPFZ-UHFFFAOYSA-N
MW340.23 g/mol
LogP2.99
Rot. Bonds6

About pentyl 3,4-dichloro-5-sulfamoylbenzoate

pentyl 3,4-dichloro-5-sulfamoylbenzoate (PubChem CID 65382710) has the molecular formula C12H15Cl2NO4S and a molecular weight of 340.23 g/mol. Its IUPAC name is pentyl 3,4-dichloro-5-sulfamoylbenzoate.

Molecular Properties

Compound Namepentyl 3,4-dichloro-5-sulfamoylbenzoate
PubChem CID65382710
Molecular FormulaC12H15Cl2NO4S
Molecular Weight340.23 g/mol
Exact Mass339.01
IUPAC Namepentyl 3,4-dichloro-5-sulfamoylbenzoate
SMILESCCCCCOC(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C12H15Cl2NO4S/c1-2-3-4-5-19-12(16)8-6-9(13)11(14)10(7-8)20(15,17)18/h6-7H,2-5H2,1H3,(H2,15,17,18)
InChIKeyANQUNFJHYFEPFZ-UHFFFAOYSA-N
XLogP2.99
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.23
LogP ≤ 52.99
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

butyl 3,4-dichloro-5-sulfamoylbenzoate
CID 65382224
butyl 4-bromo-3-chloro-5-sulfamoylbenzoate
CID 81295306
3,3-dimethylbutyl 3,4-dichloro-5-sulfamoylbenzoate
CID 66226465
octyl 3-amino-4,5-dichlorobenzoate
CID 63446891
propyl 4-bromo-3-chloro-5-sulfamoylbenzoate
CID 81295205
hexyl 4-bromo-3-sulfamoylbenzoate
CID 60769028
butyl 3-amino-4,5-dichlorobenzoate
CID 56828506
pentyl 4-chloro-2-fluoro-5-sulfamoylbenzoate
CID 65379672
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
heptyl 3,4-dichlorobenzoate
CID 122397829
pentadecyl 4-hydroxy-3-(2-hydroxy-5-pentadecoxycarbonylphenyl)sulfonylbenzoate
CID 22160920

Frequently Asked Questions

What is the IUPAC name of pentyl 3,4-dichloro-5-sulfamoylbenzoate?
The IUPAC name of pentyl 3,4-dichloro-5-sulfamoylbenzoate (CID 65382710) is pentyl 3,4-dichloro-5-sulfamoylbenzoate.
What is the SMILES notation for pentyl 3,4-dichloro-5-sulfamoylbenzoate?
The canonical SMILES for pentyl 3,4-dichloro-5-sulfamoylbenzoate is CCCCCOC(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1.
What is the InChIKey of pentyl 3,4-dichloro-5-sulfamoylbenzoate?
The InChIKey is ANQUNFJHYFEPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO4S/c1-2-3-4-5-19-12(16)8-6-9(13)11(14)10(7-8)20(15,17)18/h6-7H,2-5H2,1H3,(H2,15,17,18).
What are the key properties of pentyl 3,4-dichloro-5-sulfamoylbenzoate?
pentyl 3,4-dichloro-5-sulfamoylbenzoate has a molecular weight of 340.23 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3,4-dichloro-5-sulfamoylbenzoate is sourced from PubChem (CID 65382710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).