3-ethyl-6-[(4-fluorophenyl)sulfonylmethyl]-2-methoxybenzoic acid

C17H17FO5S — CID 52914290

IUPAC3-ethyl-6-[(4-fluorophenyl)sulfonylmethyl]-2-methoxybenzoic acid
SMILESCCc1ccc(CS(=O)(=O)c2ccc(F)cc2)c(C(=O)O)c1OC
InChIInChI=1S/C17H17FO5S/c1-3-11-4-5-12(15(17(19)20)16(11)23-2)10-24(21,22)14-8-6-13(18)7-9-14/h4-9H,3,10H2,1-2H3,(H,19,20)
InChIKeyYATHVOWPGQRSRP-UHFFFAOYSA-N
MW352.38 g/mol
LogP3.07
Rot. Bonds6

About 3-ethyl-6-[(4-fluorophenyl)sulfonylmethyl]-2-methoxybenzoic acid

3-ethyl-6-[(4-fluorophenyl)sulfonylmethyl]-2-methoxybenzoic acid (PubChem CID 52914290) has the molecular formula C17H17FO5S and a molecular weight of 352.38 g/mol. Its IUPAC name is 3-ethyl-6-[(4-fluorophenyl)sulfonylmethyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name3-ethyl-6-[(4-fluorophenyl)sulfonylmethyl]-2-methoxybenzoic acid
PubChem CID52914290
Molecular FormulaC17H17FO5S
Molecular Weight352.38 g/mol
Exact Mass352.08
IUPAC Name3-ethyl-6-[(4-fluorophenyl)sulfonylmethyl]-2-methoxybenzoic acid
SMILESCCc1ccc(CS(=O)(=O)c2ccc(F)cc2)c(C(=O)O)c1OC
InChIInChI=1S/C17H17FO5S/c1-3-11-4-5-12(15(17(19)20)16(11)23-2)10-24(21,22)14-8-6-13(18)7-9-14/h4-9H,3,10H2,1-2H3,(H,19,20)
InChIKeyYATHVOWPGQRSRP-UHFFFAOYSA-N
XLogP3.07
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-[(4-fluorophenyl)sulfonylmethyl]-2-methoxybenzoic acid?
The IUPAC name of 3-ethyl-6-[(4-fluorophenyl)sulfonylmethyl]-2-methoxybenzoic acid (CID 52914290) is 3-ethyl-6-[(4-fluorophenyl)sulfonylmethyl]-2-methoxybenzoic acid.
What is the SMILES notation for 3-ethyl-6-[(4-fluorophenyl)sulfonylmethyl]-2-methoxybenzoic acid?
The canonical SMILES for 3-ethyl-6-[(4-fluorophenyl)sulfonylmethyl]-2-methoxybenzoic acid is CCc1ccc(CS(=O)(=O)c2ccc(F)cc2)c(C(=O)O)c1OC.
What is the InChIKey of 3-ethyl-6-[(4-fluorophenyl)sulfonylmethyl]-2-methoxybenzoic acid?
The InChIKey is YATHVOWPGQRSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO5S/c1-3-11-4-5-12(15(17(19)20)16(11)23-2)10-24(21,22)14-8-6-13(18)7-9-14/h4-9H,3,10H2,1-2H3,(H,19,20).
What are the key properties of 3-ethyl-6-[(4-fluorophenyl)sulfonylmethyl]-2-methoxybenzoic acid?
3-ethyl-6-[(4-fluorophenyl)sulfonylmethyl]-2-methoxybenzoic acid has a molecular weight of 352.38 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-[(4-fluorophenyl)sulfonylmethyl]-2-methoxybenzoic acid is sourced from PubChem (CID 52914290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).