2-fluoro-1-methoxy-4-(3-methylsulfonylphenyl)benzene

C14H13FO3S — CID 57035860

IUPAC2-fluoro-1-methoxy-4-(3-methylsulfonylphenyl)benzene
SMILESCOc1ccc(-c2cccc(S(C)(=O)=O)c2)cc1F
InChIInChI=1S/C14H13FO3S/c1-18-14-7-6-11(9-13(14)15)10-4-3-5-12(8-10)19(2,16)17/h3-9H,1-2H3
InChIKeyISBHRLDOVHRSJF-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.90
Rot. Bonds3

About 2-fluoro-1-methoxy-4-(3-methylsulfonylphenyl)benzene

2-fluoro-1-methoxy-4-(3-methylsulfonylphenyl)benzene (PubChem CID 57035860) has the molecular formula C14H13FO3S and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-fluoro-1-methoxy-4-(3-methylsulfonylphenyl)benzene.

Molecular Properties

Compound Name2-fluoro-1-methoxy-4-(3-methylsulfonylphenyl)benzene
PubChem CID57035860
Molecular FormulaC14H13FO3S
Molecular Weight280.32 g/mol
Exact Mass280.06
IUPAC Name2-fluoro-1-methoxy-4-(3-methylsulfonylphenyl)benzene
SMILESCOc1ccc(-c2cccc(S(C)(=O)=O)c2)cc1F
InChIInChI=1S/C14H13FO3S/c1-18-14-7-6-11(9-13(14)15)10-4-3-5-12(8-10)19(2,16)17/h3-9H,1-2H3
InChIKeyISBHRLDOVHRSJF-UHFFFAOYSA-N
XLogP2.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-methoxy-4-(3-methylsulfonylphenyl)benzene?
The IUPAC name of 2-fluoro-1-methoxy-4-(3-methylsulfonylphenyl)benzene (CID 57035860) is 2-fluoro-1-methoxy-4-(3-methylsulfonylphenyl)benzene.
What is the SMILES notation for 2-fluoro-1-methoxy-4-(3-methylsulfonylphenyl)benzene?
The canonical SMILES for 2-fluoro-1-methoxy-4-(3-methylsulfonylphenyl)benzene is COc1ccc(-c2cccc(S(C)(=O)=O)c2)cc1F.
What is the InChIKey of 2-fluoro-1-methoxy-4-(3-methylsulfonylphenyl)benzene?
The InChIKey is ISBHRLDOVHRSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FO3S/c1-18-14-7-6-11(9-13(14)15)10-4-3-5-12(8-10)19(2,16)17/h3-9H,1-2H3.
What are the key properties of 2-fluoro-1-methoxy-4-(3-methylsulfonylphenyl)benzene?
2-fluoro-1-methoxy-4-(3-methylsulfonylphenyl)benzene has a molecular weight of 280.32 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-methoxy-4-(3-methylsulfonylphenyl)benzene is sourced from PubChem (CID 57035860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).