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

C19H21FO5S — CID 67108051

IUPACethyl 3-ethyl-6-[(4-fluorophenyl)sulfonylmethyl]-2-methoxybenzoate
SMILESCCOC(=O)c1c(CS(=O)(=O)c2ccc(F)cc2)ccc(CC)c1OC
InChIInChI=1S/C19H21FO5S/c1-4-13-6-7-14(17(18(13)24-3)19(21)25-5-2)12-26(22,23)16-10-8-15(20)9-11-16/h6-11H,4-5,12H2,1-3H3
InChIKeyKCIXEKQRDIXAKB-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.55
Rot. Bonds7

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

ethyl 3-ethyl-6-[(4-fluorophenyl)sulfonylmethyl]-2-methoxybenzoate (PubChem CID 67108051) has the molecular formula C19H21FO5S and a molecular weight of 380.44 g/mol. Its IUPAC name is ethyl 3-ethyl-6-[(4-fluorophenyl)sulfonylmethyl]-2-methoxybenzoate.

Molecular Properties

Compound Nameethyl 3-ethyl-6-[(4-fluorophenyl)sulfonylmethyl]-2-methoxybenzoate
PubChem CID67108051
Molecular FormulaC19H21FO5S
Molecular Weight380.44 g/mol
Exact Mass380.11
IUPAC Nameethyl 3-ethyl-6-[(4-fluorophenyl)sulfonylmethyl]-2-methoxybenzoate
SMILESCCOC(=O)c1c(CS(=O)(=O)c2ccc(F)cc2)ccc(CC)c1OC
InChIInChI=1S/C19H21FO5S/c1-4-13-6-7-14(17(18(13)24-3)19(21)25-5-2)12-26(22,23)16-10-8-15(20)9-11-16/h6-11H,4-5,12H2,1-3H3
InChIKeyKCIXEKQRDIXAKB-UHFFFAOYSA-N
XLogP3.55
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-6-[(4-fluorophenyl)sulfonylmethyl]-2-methoxybenzoate?
The IUPAC name of ethyl 3-ethyl-6-[(4-fluorophenyl)sulfonylmethyl]-2-methoxybenzoate (CID 67108051) is ethyl 3-ethyl-6-[(4-fluorophenyl)sulfonylmethyl]-2-methoxybenzoate.
What is the SMILES notation for ethyl 3-ethyl-6-[(4-fluorophenyl)sulfonylmethyl]-2-methoxybenzoate?
The canonical SMILES for ethyl 3-ethyl-6-[(4-fluorophenyl)sulfonylmethyl]-2-methoxybenzoate is CCOC(=O)c1c(CS(=O)(=O)c2ccc(F)cc2)ccc(CC)c1OC.
What is the InChIKey of ethyl 3-ethyl-6-[(4-fluorophenyl)sulfonylmethyl]-2-methoxybenzoate?
The InChIKey is KCIXEKQRDIXAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FO5S/c1-4-13-6-7-14(17(18(13)24-3)19(21)25-5-2)12-26(22,23)16-10-8-15(20)9-11-16/h6-11H,4-5,12H2,1-3H3.
What are the key properties of ethyl 3-ethyl-6-[(4-fluorophenyl)sulfonylmethyl]-2-methoxybenzoate?
ethyl 3-ethyl-6-[(4-fluorophenyl)sulfonylmethyl]-2-methoxybenzoate has a molecular weight of 380.44 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-6-[(4-fluorophenyl)sulfonylmethyl]-2-methoxybenzoate is sourced from PubChem (CID 67108051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).