5-(tert-butylsulfamoyl)-2-chloro-3-fluorobenzoic acid

C11H13ClFNO4S — CID 81461252

IUPAC5-(tert-butylsulfamoyl)-2-chloro-3-fluorobenzoic acid
SMILESCC(C)(C)NS(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C11H13ClFNO4S/c1-11(2,3)14-19(17,18)6-4-7(10(15)16)9(12)8(13)5-6/h4-5,14H,1-3H3,(H,15,16)
InChIKeyULEGMNFVDLRLPZ-UHFFFAOYSA-N
MW309.75 g/mol
LogP2.25
Rot. Bonds3

About 5-(tert-butylsulfamoyl)-2-chloro-3-fluorobenzoic acid

5-(tert-butylsulfamoyl)-2-chloro-3-fluorobenzoic acid (PubChem CID 81461252) has the molecular formula C11H13ClFNO4S and a molecular weight of 309.75 g/mol. Its IUPAC name is 5-(tert-butylsulfamoyl)-2-chloro-3-fluorobenzoic acid.

Molecular Properties

Compound Name5-(tert-butylsulfamoyl)-2-chloro-3-fluorobenzoic acid
PubChem CID81461252
Molecular FormulaC11H13ClFNO4S
Molecular Weight309.75 g/mol
Exact Mass309.02
IUPAC Name5-(tert-butylsulfamoyl)-2-chloro-3-fluorobenzoic acid
SMILESCC(C)(C)NS(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C11H13ClFNO4S/c1-11(2,3)14-19(17,18)6-4-7(10(15)16)9(12)8(13)5-6/h4-5,14H,1-3H3,(H,15,16)
InChIKeyULEGMNFVDLRLPZ-UHFFFAOYSA-N
XLogP2.25
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-3-fluoro-5-(pent-3-ynylsulfamoyl)benzoic acid
CID 116642752
2-chloro-3-fluoro-5-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid
CID 83177835
2-chloro-5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-3-fluorobenzoic acid
CID 81452105
2-chloro-3-fluoro-5-(1-methoxypropan-2-ylsulfamoyl)benzoic acid
CID 81461406
2-chloro-3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid
CID 81450456
2-chloro-3-fluoro-5-[(3-methylcyclopentyl)sulfamoyl]benzoic acid
CID 114543624
2-chloro-3-fluoro-5-[(3-methyl-1,2-oxazol-5-yl)sulfamoyl]benzoic acid
CID 81451707
2-chloro-3-fluoro-5-(4-hydroxypentylsulfamoyl)benzoic acid
CID 106120518
5-[(2-amino-2-oxoethoxy)sulfamoyl]-2-chloro-3-fluorobenzoic acid
CID 115992021
2-chloro-3-fluoro-5-(2-methylsulfonylethylsulfonyl)benzoic acid
CID 81461959
2-chloro-5-(1-cyclopropylpropan-2-ylsulfamoyl)-3-fluorobenzoic acid
CID 81451923
5-butylsulfonyl-2-chloro-3-fluorobenzoic acid
CID 81461497

Frequently Asked Questions

What is the IUPAC name of 5-(tert-butylsulfamoyl)-2-chloro-3-fluorobenzoic acid?
The IUPAC name of 5-(tert-butylsulfamoyl)-2-chloro-3-fluorobenzoic acid (CID 81461252) is 5-(tert-butylsulfamoyl)-2-chloro-3-fluorobenzoic acid.
What is the SMILES notation for 5-(tert-butylsulfamoyl)-2-chloro-3-fluorobenzoic acid?
The canonical SMILES for 5-(tert-butylsulfamoyl)-2-chloro-3-fluorobenzoic acid is CC(C)(C)NS(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1.
What is the InChIKey of 5-(tert-butylsulfamoyl)-2-chloro-3-fluorobenzoic acid?
The InChIKey is ULEGMNFVDLRLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO4S/c1-11(2,3)14-19(17,18)6-4-7(10(15)16)9(12)8(13)5-6/h4-5,14H,1-3H3,(H,15,16).
What are the key properties of 5-(tert-butylsulfamoyl)-2-chloro-3-fluorobenzoic acid?
5-(tert-butylsulfamoyl)-2-chloro-3-fluorobenzoic acid has a molecular weight of 309.75 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(tert-butylsulfamoyl)-2-chloro-3-fluorobenzoic acid is sourced from PubChem (CID 81461252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).