6-(3-fluoro-4-methoxyphenyl)-1,3λ4-benzoxathiole 3-oxide

C14H11FO3S — CID 142599746

IUPAC6-(3-fluoro-4-methoxyphenyl)-1,3λ4-benzoxathiole 3-oxide
SMILESCOc1ccc(-c2ccc3c(c2)OCS3=O)cc1F
InChIInChI=1S/C14H11FO3S/c1-17-12-4-2-9(6-11(12)15)10-3-5-14-13(7-10)18-8-19(14)16/h2-7H,8H2,1H3
InChIKeyAWWCCYQZQHUOPH-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.96
Rot. Bonds2

About 6-(3-fluoro-4-methoxyphenyl)-1,3λ4-benzoxathiole 3-oxide

6-(3-fluoro-4-methoxyphenyl)-1,3λ4-benzoxathiole 3-oxide (PubChem CID 142599746) has the molecular formula C14H11FO3S and a molecular weight of 278.30 g/mol. Its IUPAC name is 6-(3-fluoro-4-methoxyphenyl)-1,3λ4-benzoxathiole 3-oxide.

Molecular Properties

Compound Name6-(3-fluoro-4-methoxyphenyl)-1,3λ4-benzoxathiole 3-oxide
PubChem CID142599746
Molecular FormulaC14H11FO3S
Molecular Weight278.30 g/mol
Exact Mass278.04
IUPAC Name6-(3-fluoro-4-methoxyphenyl)-1,3λ4-benzoxathiole 3-oxide
SMILESCOc1ccc(-c2ccc3c(c2)OCS3=O)cc1F
InChIInChI=1S/C14H11FO3S/c1-17-12-4-2-9(6-11(12)15)10-3-5-14-13(7-10)18-8-19(14)16/h2-7H,8H2,1H3
InChIKeyAWWCCYQZQHUOPH-UHFFFAOYSA-N
XLogP2.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-6-[3-fluoro-4-[[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-1,3λ4-benzoxathiole 3-oxide
CID 139509688
(3R)-6-[4-[[(3S)-1-(4-ethylpyrimidin-2-yl)pyrrolidin-3-yl]methoxy]-3-fluorophenyl]-1,3λ4-benzoxathiole 3-oxide
CID 139509602
1,2-difluoro-4-(3-fluoro-4-methoxyphenyl)benzene
CID 18930756
7-(3-fluoro-4-methoxyphenyl)-4,5-dihydropyrido[2,3-f][1,4]oxazepin-3-one
CID 134810608
4-(3-fluoro-4-methoxyphenyl)-2-methoxybenzoic acid
CID 53226547
4-(4-ethenylphenyl)-2-fluoro-1-methoxybenzene
CID 25270619
5-(3-fluoro-4-methoxyphenyl)pyrimidin-2-amine
CID 57445392
[2-fluoro-4-(3-fluoro-4-methoxyphenyl)phenyl] 2-methylprop-2-enoate
CID 129142995
2-fluoro-4-(2-fluorophenyl)-1-methoxybenzene
CID 46312218
2-fluoro-1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 144809449
3-(3-fluoro-4-methoxyphenyl)benzamide
CID 68818750
2-(3-fluoro-4-methoxyphenyl)pyrimidine
CID 134263784

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-4-methoxyphenyl)-1,3λ4-benzoxathiole 3-oxide?
The IUPAC name of 6-(3-fluoro-4-methoxyphenyl)-1,3λ4-benzoxathiole 3-oxide (CID 142599746) is 6-(3-fluoro-4-methoxyphenyl)-1,3λ4-benzoxathiole 3-oxide.
What is the SMILES notation for 6-(3-fluoro-4-methoxyphenyl)-1,3λ4-benzoxathiole 3-oxide?
The canonical SMILES for 6-(3-fluoro-4-methoxyphenyl)-1,3λ4-benzoxathiole 3-oxide is COc1ccc(-c2ccc3c(c2)OCS3=O)cc1F.
What is the InChIKey of 6-(3-fluoro-4-methoxyphenyl)-1,3λ4-benzoxathiole 3-oxide?
The InChIKey is AWWCCYQZQHUOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FO3S/c1-17-12-4-2-9(6-11(12)15)10-3-5-14-13(7-10)18-8-19(14)16/h2-7H,8H2,1H3.
What are the key properties of 6-(3-fluoro-4-methoxyphenyl)-1,3λ4-benzoxathiole 3-oxide?
6-(3-fluoro-4-methoxyphenyl)-1,3λ4-benzoxathiole 3-oxide has a molecular weight of 278.30 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluoro-4-methoxyphenyl)-1,3λ4-benzoxathiole 3-oxide is sourced from PubChem (CID 142599746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).