pentyl 5-chloro-2-fluoro-3-sulfamoylbenzoate

C12H15ClFNO4S — CID 65382503

IUPACpentyl 5-chloro-2-fluoro-3-sulfamoylbenzoate
SMILESCCCCCOC(=O)c1cc(Cl)cc(S(N)(=O)=O)c1F
InChIInChI=1S/C12H15ClFNO4S/c1-2-3-4-5-19-12(16)9-6-8(13)7-10(11(9)14)20(15,17)18/h6-7H,2-5H2,1H3,(H2,15,17,18)
InChIKeyUTLGEYBNRMOAKG-UHFFFAOYSA-N
MW323.77 g/mol
LogP2.47
Rot. Bonds6

About pentyl 5-chloro-2-fluoro-3-sulfamoylbenzoate

pentyl 5-chloro-2-fluoro-3-sulfamoylbenzoate (PubChem CID 65382503) has the molecular formula C12H15ClFNO4S and a molecular weight of 323.77 g/mol. Its IUPAC name is pentyl 5-chloro-2-fluoro-3-sulfamoylbenzoate.

Molecular Properties

Compound Namepentyl 5-chloro-2-fluoro-3-sulfamoylbenzoate
PubChem CID65382503
Molecular FormulaC12H15ClFNO4S
Molecular Weight323.77 g/mol
Exact Mass323.04
IUPAC Namepentyl 5-chloro-2-fluoro-3-sulfamoylbenzoate
SMILESCCCCCOC(=O)c1cc(Cl)cc(S(N)(=O)=O)c1F
InChIInChI=1S/C12H15ClFNO4S/c1-2-3-4-5-19-12(16)9-6-8(13)7-10(11(9)14)20(15,17)18/h6-7H,2-5H2,1H3,(H2,15,17,18)
InChIKeyUTLGEYBNRMOAKG-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

pentyl 4-chloro-2-fluoro-5-sulfamoylbenzoate
CID 65379672
propan-2-yl 5-chloro-2-fluoro-3-sulfamoylbenzoate
CID 65380009
heptyl 5-chloro-2-fluorobenzoate
CID 63840188
1-methoxypropan-2-yl 5-chloro-2-fluoro-3-sulfamoylbenzoate
CID 65381105
propyl 5-bromo-2-fluoro-3-sulfamoylbenzoate
CID 65382220
2-propoxyethyl 5-chloro-2-methyl-3-sulfamoylbenzoate
CID 82879650
2-methoxyethyl 2,5-dichloro-3-sulfamoylbenzoate
CID 65380265
lithium;butyl 5-fluoro-2-sulfamoylbenzoate;hydride
CID 174172441
pentyl 3,4-dichloro-5-sulfamoylbenzoate
CID 65382710
decyl 2-sulfamoylbenzoate
CID 139665617
hexyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate
CID 65374897
hexadecyl 2,5-dichlorobenzoate
CID 100931505

Frequently Asked Questions

What is the IUPAC name of pentyl 5-chloro-2-fluoro-3-sulfamoylbenzoate?
The IUPAC name of pentyl 5-chloro-2-fluoro-3-sulfamoylbenzoate (CID 65382503) is pentyl 5-chloro-2-fluoro-3-sulfamoylbenzoate.
What is the SMILES notation for pentyl 5-chloro-2-fluoro-3-sulfamoylbenzoate?
The canonical SMILES for pentyl 5-chloro-2-fluoro-3-sulfamoylbenzoate is CCCCCOC(=O)c1cc(Cl)cc(S(N)(=O)=O)c1F.
What is the InChIKey of pentyl 5-chloro-2-fluoro-3-sulfamoylbenzoate?
The InChIKey is UTLGEYBNRMOAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO4S/c1-2-3-4-5-19-12(16)9-6-8(13)7-10(11(9)14)20(15,17)18/h6-7H,2-5H2,1H3,(H2,15,17,18).
What are the key properties of pentyl 5-chloro-2-fluoro-3-sulfamoylbenzoate?
pentyl 5-chloro-2-fluoro-3-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 5-chloro-2-fluoro-3-sulfamoylbenzoate is sourced from PubChem (CID 65382503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).