pentyl 4-chloro-2-fluoro-5-sulfamoylbenzoate

C12H15ClFNO4S — CID 65379672

IUPACpentyl 4-chloro-2-fluoro-5-sulfamoylbenzoate
SMILESCCCCCOC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1F
InChIInChI=1S/C12H15ClFNO4S/c1-2-3-4-5-19-12(16)8-6-11(20(15,17)18)9(13)7-10(8)14/h6-7H,2-5H2,1H3,(H2,15,17,18)
InChIKeySMWSHTMUQGZPGV-UHFFFAOYSA-N
MW323.77 g/mol
LogP2.47
Rot. Bonds6

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

pentyl 4-chloro-2-fluoro-5-sulfamoylbenzoate (PubChem CID 65379672) has the molecular formula C12H15ClFNO4S and a molecular weight of 323.77 g/mol. Its IUPAC name is pentyl 4-chloro-2-fluoro-5-sulfamoylbenzoate.

Molecular Properties

Compound Namepentyl 4-chloro-2-fluoro-5-sulfamoylbenzoate
PubChem CID65379672
Molecular FormulaC12H15ClFNO4S
Molecular Weight323.77 g/mol
Exact Mass323.04
IUPAC Namepentyl 4-chloro-2-fluoro-5-sulfamoylbenzoate
SMILESCCCCCOC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1F
InChIInChI=1S/C12H15ClFNO4S/c1-2-3-4-5-19-12(16)8-6-11(20(15,17)18)9(13)7-10(8)14/h6-7H,2-5H2,1H3,(H2,15,17,18)
InChIKeySMWSHTMUQGZPGV-UHFFFAOYSA-N
XLogP2.47
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.77
LogP ≤ 52.47
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

hexyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate
CID 65374897
pentyl 5-chloro-2-fluoro-3-sulfamoylbenzoate
CID 65382503
1-methoxypropan-2-yl 4-chloro-2-fluoro-5-sulfamoylbenzoate
CID 65381713
propyl 4-bromo-2-fluoro-5-sulfamoylbenzoate
CID 65379597
heptyl 5-chloro-2-fluorobenzoate
CID 63840188
pentyl 3,4-dichloro-5-sulfamoylbenzoate
CID 65382710
hexyl 2,4-dichloro-5-chlorosulfonylbenzoate
CID 65375280
3-methoxypropyl 2,4-dichloro-5-sulfamoylbenzoate
CID 65381030
nonyl 4-amino-2,5-difluorobenzoate
CID 104700308
lithium;butyl 5-fluoro-2-sulfamoylbenzoate;hydride
CID 174172441
nonyl 4-amino-2-fluorobenzoate
CID 63450769
decyl 2-sulfamoylbenzoate
CID 139665617

Frequently Asked Questions

What is the IUPAC name of pentyl 4-chloro-2-fluoro-5-sulfamoylbenzoate?
The IUPAC name of pentyl 4-chloro-2-fluoro-5-sulfamoylbenzoate (CID 65379672) is pentyl 4-chloro-2-fluoro-5-sulfamoylbenzoate.
What is the SMILES notation for pentyl 4-chloro-2-fluoro-5-sulfamoylbenzoate?
The canonical SMILES for pentyl 4-chloro-2-fluoro-5-sulfamoylbenzoate is CCCCCOC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1F.
What is the InChIKey of pentyl 4-chloro-2-fluoro-5-sulfamoylbenzoate?
The InChIKey is SMWSHTMUQGZPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO4S/c1-2-3-4-5-19-12(16)8-6-11(20(15,17)18)9(13)7-10(8)14/h6-7H,2-5H2,1H3,(H2,15,17,18).
What are the key properties of pentyl 4-chloro-2-fluoro-5-sulfamoylbenzoate?
pentyl 4-chloro-2-fluoro-5-sulfamoylbenzoate has a molecular weight of 323.77 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-chloro-2-fluoro-5-sulfamoylbenzoate is sourced from PubChem (CID 65379672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).