2-chloro-3-fluoro-5-(pent-3-ynylsulfamoyl)benzoic acid

C12H11ClFNO4S — CID 116642752

IUPAC2-chloro-3-fluoro-5-(pent-3-ynylsulfamoyl)benzoic acid
SMILESCC#CCCNS(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C12H11ClFNO4S/c1-2-3-4-5-15-20(18,19)8-6-9(12(16)17)11(13)10(14)7-8/h6-7,15H,4-5H2,1H3,(H,16,17)
InChIKeyBNWNXCLXOSVAEP-UHFFFAOYSA-N
MW319.74 g/mol
LogP1.87
Rot. Bonds5

About 2-chloro-3-fluoro-5-(pent-3-ynylsulfamoyl)benzoic acid

2-chloro-3-fluoro-5-(pent-3-ynylsulfamoyl)benzoic acid (PubChem CID 116642752) has the molecular formula C12H11ClFNO4S and a molecular weight of 319.74 g/mol. Its IUPAC name is 2-chloro-3-fluoro-5-(pent-3-ynylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-3-fluoro-5-(pent-3-ynylsulfamoyl)benzoic acid
PubChem CID116642752
Molecular FormulaC12H11ClFNO4S
Molecular Weight319.74 g/mol
Exact Mass319.01
IUPAC Name2-chloro-3-fluoro-5-(pent-3-ynylsulfamoyl)benzoic acid
SMILESCC#CCCNS(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C12H11ClFNO4S/c1-2-3-4-5-15-20(18,19)8-6-9(12(16)17)11(13)10(14)7-8/h6-7,15H,4-5H2,1H3,(H,16,17)
InChIKeyBNWNXCLXOSVAEP-UHFFFAOYSA-N
XLogP1.87
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.74
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-3-fluoro-5-(4-hydroxypentylsulfamoyl)benzoic acid
CID 106120518
2-hydroxy-5-(pent-3-ynylsulfamoyl)benzoic acid
CID 116642717
2-chloro-5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-3-fluorobenzoic acid
CID 81452105
5-(tert-butylsulfamoyl)-2-chloro-3-fluorobenzoic acid
CID 81461252
2-chloro-3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid
CID 81450456
2-chloro-3-fluoro-5-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid
CID 83177835
2-chloro-3-fluoro-5-(1-methoxypropan-2-ylsulfamoyl)benzoic acid
CID 81461406
2-chloro-3-fluoro-5-prop-2-ynylsulfonylbenzoic acid
CID 81461418
5-[(2-amino-2-oxoethoxy)sulfamoyl]-2-chloro-3-fluorobenzoic acid
CID 115992021
2,5-difluoro-N-pent-3-ynylbenzenesulfonamide
CID 115977957
2-chloro-3-fluoro-5-(2-methylsulfonylethylsulfonyl)benzoic acid
CID 81461959
3-chloro-N-pent-3-ynylbenzenesulfonamide
CID 115977985

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-fluoro-5-(pent-3-ynylsulfamoyl)benzoic acid?
The IUPAC name of 2-chloro-3-fluoro-5-(pent-3-ynylsulfamoyl)benzoic acid (CID 116642752) is 2-chloro-3-fluoro-5-(pent-3-ynylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-chloro-3-fluoro-5-(pent-3-ynylsulfamoyl)benzoic acid?
The canonical SMILES for 2-chloro-3-fluoro-5-(pent-3-ynylsulfamoyl)benzoic acid is CC#CCCNS(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-3-fluoro-5-(pent-3-ynylsulfamoyl)benzoic acid?
The InChIKey is BNWNXCLXOSVAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO4S/c1-2-3-4-5-15-20(18,19)8-6-9(12(16)17)11(13)10(14)7-8/h6-7,15H,4-5H2,1H3,(H,16,17).
What are the key properties of 2-chloro-3-fluoro-5-(pent-3-ynylsulfamoyl)benzoic acid?
2-chloro-3-fluoro-5-(pent-3-ynylsulfamoyl)benzoic acid has a molecular weight of 319.74 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-fluoro-5-(pent-3-ynylsulfamoyl)benzoic acid is sourced from PubChem (CID 116642752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).