5-chloro-2-methoxy-4-[[1-(trifluoromethyl)cyclopropyl]methylsulfamoyl]benzoic acid

C13H13ClF3NO5S — CID 154740059

IUPAC5-chloro-2-methoxy-4-[[1-(trifluoromethyl)cyclopropyl]methylsulfamoyl]benzoic acid
SMILESCOc1cc(S(=O)(=O)NCC2(C(F)(F)F)CC2)c(Cl)cc1C(=O)O
InChIInChI=1S/C13H13ClF3NO5S/c1-23-9-5-10(8(14)4-7(9)11(19)20)24(21,22)18-6-12(2-3-12)13(15,16)17/h4-5,18H,2-3,6H2,1H3,(H,19,20)
InChIKeySCQAACZCMPASJI-UHFFFAOYSA-N
MW387.76 g/mol
LogP2.67
Rot. Bonds6

About 5-chloro-2-methoxy-4-[[1-(trifluoromethyl)cyclopropyl]methylsulfamoyl]benzoic acid

5-chloro-2-methoxy-4-[[1-(trifluoromethyl)cyclopropyl]methylsulfamoyl]benzoic acid (PubChem CID 154740059) has the molecular formula C13H13ClF3NO5S and a molecular weight of 387.76 g/mol. Its IUPAC name is 5-chloro-2-methoxy-4-[[1-(trifluoromethyl)cyclopropyl]methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-methoxy-4-[[1-(trifluoromethyl)cyclopropyl]methylsulfamoyl]benzoic acid
PubChem CID154740059
Molecular FormulaC13H13ClF3NO5S
Molecular Weight387.76 g/mol
Exact Mass387.02
IUPAC Name5-chloro-2-methoxy-4-[[1-(trifluoromethyl)cyclopropyl]methylsulfamoyl]benzoic acid
SMILESCOc1cc(S(=O)(=O)NCC2(C(F)(F)F)CC2)c(Cl)cc1C(=O)O
InChIInChI=1S/C13H13ClF3NO5S/c1-23-9-5-10(8(14)4-7(9)11(19)20)24(21,22)18-6-12(2-3-12)13(15,16)17/h4-5,18H,2-3,6H2,1H3,(H,19,20)
InChIKeySCQAACZCMPASJI-UHFFFAOYSA-N
XLogP2.67
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.76
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-4-[[1-(trifluoromethyl)cyclopropyl]methylsulfamoyl]benzoic acid?
The IUPAC name of 5-chloro-2-methoxy-4-[[1-(trifluoromethyl)cyclopropyl]methylsulfamoyl]benzoic acid (CID 154740059) is 5-chloro-2-methoxy-4-[[1-(trifluoromethyl)cyclopropyl]methylsulfamoyl]benzoic acid.
What is the SMILES notation for 5-chloro-2-methoxy-4-[[1-(trifluoromethyl)cyclopropyl]methylsulfamoyl]benzoic acid?
The canonical SMILES for 5-chloro-2-methoxy-4-[[1-(trifluoromethyl)cyclopropyl]methylsulfamoyl]benzoic acid is COc1cc(S(=O)(=O)NCC2(C(F)(F)F)CC2)c(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-methoxy-4-[[1-(trifluoromethyl)cyclopropyl]methylsulfamoyl]benzoic acid?
The InChIKey is SCQAACZCMPASJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO5S/c1-23-9-5-10(8(14)4-7(9)11(19)20)24(21,22)18-6-12(2-3-12)13(15,16)17/h4-5,18H,2-3,6H2,1H3,(H,19,20).
What are the key properties of 5-chloro-2-methoxy-4-[[1-(trifluoromethyl)cyclopropyl]methylsulfamoyl]benzoic acid?
5-chloro-2-methoxy-4-[[1-(trifluoromethyl)cyclopropyl]methylsulfamoyl]benzoic acid has a molecular weight of 387.76 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-4-[[1-(trifluoromethyl)cyclopropyl]methylsulfamoyl]benzoic acid is sourced from PubChem (CID 154740059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).