1-ethyl-3-(3-fluoro-4-methoxyphenyl)-2-methylsulfonylbenzene

C16H17FO3S — CID 174335580

IUPAC1-ethyl-3-(3-fluoro-4-methoxyphenyl)-2-methylsulfonylbenzene
SMILESCCc1cccc(-c2ccc(OC)c(F)c2)c1S(C)(=O)=O
InChIInChI=1S/C16H17FO3S/c1-4-11-6-5-7-13(16(11)21(3,18)19)12-8-9-15(20-2)14(17)10-12/h5-10H,4H2,1-3H3
InChIKeyUSIBEXHQZPBPOK-UHFFFAOYSA-N
MW308.37 g/mol
LogP3.47
Rot. Bonds4

About 1-ethyl-3-(3-fluoro-4-methoxyphenyl)-2-methylsulfonylbenzene

1-ethyl-3-(3-fluoro-4-methoxyphenyl)-2-methylsulfonylbenzene (PubChem CID 174335580) has the molecular formula C16H17FO3S and a molecular weight of 308.37 g/mol. Its IUPAC name is 1-ethyl-3-(3-fluoro-4-methoxyphenyl)-2-methylsulfonylbenzene.

Molecular Properties

Compound Name1-ethyl-3-(3-fluoro-4-methoxyphenyl)-2-methylsulfonylbenzene
PubChem CID174335580
Molecular FormulaC16H17FO3S
Molecular Weight308.37 g/mol
Exact Mass308.09
IUPAC Name1-ethyl-3-(3-fluoro-4-methoxyphenyl)-2-methylsulfonylbenzene
SMILESCCc1cccc(-c2ccc(OC)c(F)c2)c1S(C)(=O)=O
InChIInChI=1S/C16H17FO3S/c1-4-11-6-5-7-13(16(11)21(3,18)19)12-8-9-15(20-2)14(17)10-12/h5-10H,4H2,1-3H3
InChIKeyUSIBEXHQZPBPOK-UHFFFAOYSA-N
XLogP3.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-fluoro-4-methoxyphenyl)-2-methylsulfonylbenzene?
The IUPAC name of 1-ethyl-3-(3-fluoro-4-methoxyphenyl)-2-methylsulfonylbenzene (CID 174335580) is 1-ethyl-3-(3-fluoro-4-methoxyphenyl)-2-methylsulfonylbenzene.
What is the SMILES notation for 1-ethyl-3-(3-fluoro-4-methoxyphenyl)-2-methylsulfonylbenzene?
The canonical SMILES for 1-ethyl-3-(3-fluoro-4-methoxyphenyl)-2-methylsulfonylbenzene is CCc1cccc(-c2ccc(OC)c(F)c2)c1S(C)(=O)=O.
What is the InChIKey of 1-ethyl-3-(3-fluoro-4-methoxyphenyl)-2-methylsulfonylbenzene?
The InChIKey is USIBEXHQZPBPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FO3S/c1-4-11-6-5-7-13(16(11)21(3,18)19)12-8-9-15(20-2)14(17)10-12/h5-10H,4H2,1-3H3.
What are the key properties of 1-ethyl-3-(3-fluoro-4-methoxyphenyl)-2-methylsulfonylbenzene?
1-ethyl-3-(3-fluoro-4-methoxyphenyl)-2-methylsulfonylbenzene has a molecular weight of 308.37 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-fluoro-4-methoxyphenyl)-2-methylsulfonylbenzene is sourced from PubChem (CID 174335580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).