methyl 5-[(4-fluorophenyl)sulfonylmethyl]furan-2-carboxylate

C13H11FO5S — CID 20967163

IUPACmethyl 5-[(4-fluorophenyl)sulfonylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CS(=O)(=O)c2ccc(F)cc2)o1
InChIInChI=1S/C13H11FO5S/c1-18-13(15)12-7-4-10(19-12)8-20(16,17)11-5-2-9(14)3-6-11/h2-7H,8H2,1H3
InChIKeyMQEYPWNHENNGEL-UHFFFAOYSA-N
MW298.29 g/mol
LogP2.18
Rot. Bonds4

About methyl 5-[(4-fluorophenyl)sulfonylmethyl]furan-2-carboxylate

methyl 5-[(4-fluorophenyl)sulfonylmethyl]furan-2-carboxylate (PubChem CID 20967163) has the molecular formula C13H11FO5S and a molecular weight of 298.29 g/mol. Its IUPAC name is methyl 5-[(4-fluorophenyl)sulfonylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-fluorophenyl)sulfonylmethyl]furan-2-carboxylate
PubChem CID20967163
Molecular FormulaC13H11FO5S
Molecular Weight298.29 g/mol
Exact Mass298.03
IUPAC Namemethyl 5-[(4-fluorophenyl)sulfonylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CS(=O)(=O)c2ccc(F)cc2)o1
InChIInChI=1S/C13H11FO5S/c1-18-13(15)12-7-4-10(19-12)8-20(16,17)11-5-2-9(14)3-6-11/h2-7H,8H2,1H3
InChIKeyMQEYPWNHENNGEL-UHFFFAOYSA-N
XLogP2.18
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-fluorophenyl)sulfonylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(4-fluorophenyl)sulfonylmethyl]furan-2-carboxylate (CID 20967163) is methyl 5-[(4-fluorophenyl)sulfonylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(4-fluorophenyl)sulfonylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(4-fluorophenyl)sulfonylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CS(=O)(=O)c2ccc(F)cc2)o1.
What is the InChIKey of methyl 5-[(4-fluorophenyl)sulfonylmethyl]furan-2-carboxylate?
The InChIKey is MQEYPWNHENNGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FO5S/c1-18-13(15)12-7-4-10(19-12)8-20(16,17)11-5-2-9(14)3-6-11/h2-7H,8H2,1H3.
What are the key properties of methyl 5-[(4-fluorophenyl)sulfonylmethyl]furan-2-carboxylate?
methyl 5-[(4-fluorophenyl)sulfonylmethyl]furan-2-carboxylate has a molecular weight of 298.29 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-fluorophenyl)sulfonylmethyl]furan-2-carboxylate is sourced from PubChem (CID 20967163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).