methyl 3-fluoro-4-[(4-hydroxyphenyl)sulfonylmethyl]benzoate

C15H13FO5S — CID 71089446

IUPACmethyl 3-fluoro-4-[(4-hydroxyphenyl)sulfonylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)c2ccc(O)cc2)c(F)c1
InChIInChI=1S/C15H13FO5S/c1-21-15(18)10-2-3-11(14(16)8-10)9-22(19,20)13-6-4-12(17)5-7-13/h2-8,17H,9H2,1H3
InChIKeyRUHHGXCKVZFEKS-UHFFFAOYSA-N
MW324.33 g/mol
LogP2.29
Rot. Bonds4

About methyl 3-fluoro-4-[(4-hydroxyphenyl)sulfonylmethyl]benzoate

methyl 3-fluoro-4-[(4-hydroxyphenyl)sulfonylmethyl]benzoate (PubChem CID 71089446) has the molecular formula C15H13FO5S and a molecular weight of 324.33 g/mol. Its IUPAC name is methyl 3-fluoro-4-[(4-hydroxyphenyl)sulfonylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-[(4-hydroxyphenyl)sulfonylmethyl]benzoate
PubChem CID71089446
Molecular FormulaC15H13FO5S
Molecular Weight324.33 g/mol
Exact Mass324.05
IUPAC Namemethyl 3-fluoro-4-[(4-hydroxyphenyl)sulfonylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)c2ccc(O)cc2)c(F)c1
InChIInChI=1S/C15H13FO5S/c1-21-15(18)10-2-3-11(14(16)8-10)9-22(19,20)13-6-4-12(17)5-7-13/h2-8,17H,9H2,1H3
InChIKeyRUHHGXCKVZFEKS-UHFFFAOYSA-N
XLogP2.29
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-[(4-hydroxyphenyl)sulfonylmethyl]benzoate?
The IUPAC name of methyl 3-fluoro-4-[(4-hydroxyphenyl)sulfonylmethyl]benzoate (CID 71089446) is methyl 3-fluoro-4-[(4-hydroxyphenyl)sulfonylmethyl]benzoate.
What is the SMILES notation for methyl 3-fluoro-4-[(4-hydroxyphenyl)sulfonylmethyl]benzoate?
The canonical SMILES for methyl 3-fluoro-4-[(4-hydroxyphenyl)sulfonylmethyl]benzoate is COC(=O)c1ccc(CS(=O)(=O)c2ccc(O)cc2)c(F)c1.
What is the InChIKey of methyl 3-fluoro-4-[(4-hydroxyphenyl)sulfonylmethyl]benzoate?
The InChIKey is RUHHGXCKVZFEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO5S/c1-21-15(18)10-2-3-11(14(16)8-10)9-22(19,20)13-6-4-12(17)5-7-13/h2-8,17H,9H2,1H3.
What are the key properties of methyl 3-fluoro-4-[(4-hydroxyphenyl)sulfonylmethyl]benzoate?
methyl 3-fluoro-4-[(4-hydroxyphenyl)sulfonylmethyl]benzoate has a molecular weight of 324.33 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-[(4-hydroxyphenyl)sulfonylmethyl]benzoate is sourced from PubChem (CID 71089446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).