5-chloro-3-(2,2-difluoroethylsulfonyl)-2-methoxybenzoic acid

C10H9ClF2O5S — CID 54939283

IUPAC5-chloro-3-(2,2-difluoroethylsulfonyl)-2-methoxybenzoic acid
SMILESCOc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)CC(F)F
InChIInChI=1S/C10H9ClF2O5S/c1-18-9-6(10(14)15)2-5(11)3-7(9)19(16,17)4-8(12)13/h2-3,8H,4H2,1H3,(H,14,15)
InChIKeyRRPGRANKRNOXDC-UHFFFAOYSA-N
MW314.69 g/mol
LogP2.09
Rot. Bonds5

About 5-chloro-3-(2,2-difluoroethylsulfonyl)-2-methoxybenzoic acid

5-chloro-3-(2,2-difluoroethylsulfonyl)-2-methoxybenzoic acid (PubChem CID 54939283) has the molecular formula C10H9ClF2O5S and a molecular weight of 314.69 g/mol. Its IUPAC name is 5-chloro-3-(2,2-difluoroethylsulfonyl)-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-chloro-3-(2,2-difluoroethylsulfonyl)-2-methoxybenzoic acid
PubChem CID54939283
Molecular FormulaC10H9ClF2O5S
Molecular Weight314.69 g/mol
Exact Mass313.98
IUPAC Name5-chloro-3-(2,2-difluoroethylsulfonyl)-2-methoxybenzoic acid
SMILESCOc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)CC(F)F
InChIInChI=1S/C10H9ClF2O5S/c1-18-9-6(10(14)15)2-5(11)3-7(9)19(16,17)4-8(12)13/h2-3,8H,4H2,1H3,(H,14,15)
InChIKeyRRPGRANKRNOXDC-UHFFFAOYSA-N
XLogP2.09
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.69
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(2,2-difluoroethylsulfonyl)-2-methoxybenzoic acid?
The IUPAC name of 5-chloro-3-(2,2-difluoroethylsulfonyl)-2-methoxybenzoic acid (CID 54939283) is 5-chloro-3-(2,2-difluoroethylsulfonyl)-2-methoxybenzoic acid.
What is the SMILES notation for 5-chloro-3-(2,2-difluoroethylsulfonyl)-2-methoxybenzoic acid?
The canonical SMILES for 5-chloro-3-(2,2-difluoroethylsulfonyl)-2-methoxybenzoic acid is COc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)CC(F)F.
What is the InChIKey of 5-chloro-3-(2,2-difluoroethylsulfonyl)-2-methoxybenzoic acid?
The InChIKey is RRPGRANKRNOXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF2O5S/c1-18-9-6(10(14)15)2-5(11)3-7(9)19(16,17)4-8(12)13/h2-3,8H,4H2,1H3,(H,14,15).
What are the key properties of 5-chloro-3-(2,2-difluoroethylsulfonyl)-2-methoxybenzoic acid?
5-chloro-3-(2,2-difluoroethylsulfonyl)-2-methoxybenzoic acid has a molecular weight of 314.69 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(2,2-difluoroethylsulfonyl)-2-methoxybenzoic acid is sourced from PubChem (CID 54939283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).