5-chloro-2-methoxy-3-(3,3,3-trifluoropropylsulfonyl)benzoic acid

C11H10ClF3O5S — CID 64567134

IUPAC5-chloro-2-methoxy-3-(3,3,3-trifluoropropylsulfonyl)benzoic acid
SMILESCOc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C11H10ClF3O5S/c1-20-9-7(10(16)17)4-6(12)5-8(9)21(18,19)3-2-11(13,14)15/h4-5H,2-3H2,1H3,(H,16,17)
InChIKeyHNVMNCSXYCHXLT-UHFFFAOYSA-N
MW346.71 g/mol
LogP2.77
Rot. Bonds5

About 5-chloro-2-methoxy-3-(3,3,3-trifluoropropylsulfonyl)benzoic acid

5-chloro-2-methoxy-3-(3,3,3-trifluoropropylsulfonyl)benzoic acid (PubChem CID 64567134) has the molecular formula C11H10ClF3O5S and a molecular weight of 346.71 g/mol. Its IUPAC name is 5-chloro-2-methoxy-3-(3,3,3-trifluoropropylsulfonyl)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-methoxy-3-(3,3,3-trifluoropropylsulfonyl)benzoic acid
PubChem CID64567134
Molecular FormulaC11H10ClF3O5S
Molecular Weight346.71 g/mol
Exact Mass345.99
IUPAC Name5-chloro-2-methoxy-3-(3,3,3-trifluoropropylsulfonyl)benzoic acid
SMILESCOc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C11H10ClF3O5S/c1-20-9-7(10(16)17)4-6(12)5-8(9)21(18,19)3-2-11(13,14)15/h4-5H,2-3H2,1H3,(H,16,17)
InChIKeyHNVMNCSXYCHXLT-UHFFFAOYSA-N
XLogP2.77
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.71
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-3-(3,3,3-trifluoropropylsulfonyl)benzoic acid?
The IUPAC name of 5-chloro-2-methoxy-3-(3,3,3-trifluoropropylsulfonyl)benzoic acid (CID 64567134) is 5-chloro-2-methoxy-3-(3,3,3-trifluoropropylsulfonyl)benzoic acid.
What is the SMILES notation for 5-chloro-2-methoxy-3-(3,3,3-trifluoropropylsulfonyl)benzoic acid?
The canonical SMILES for 5-chloro-2-methoxy-3-(3,3,3-trifluoropropylsulfonyl)benzoic acid is COc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)CCC(F)(F)F.
What is the InChIKey of 5-chloro-2-methoxy-3-(3,3,3-trifluoropropylsulfonyl)benzoic acid?
The InChIKey is HNVMNCSXYCHXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3O5S/c1-20-9-7(10(16)17)4-6(12)5-8(9)21(18,19)3-2-11(13,14)15/h4-5H,2-3H2,1H3,(H,16,17).
What are the key properties of 5-chloro-2-methoxy-3-(3,3,3-trifluoropropylsulfonyl)benzoic acid?
5-chloro-2-methoxy-3-(3,3,3-trifluoropropylsulfonyl)benzoic acid has a molecular weight of 346.71 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-3-(3,3,3-trifluoropropylsulfonyl)benzoic acid is sourced from PubChem (CID 64567134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).