(3-fluoro-4-methylsulfonylphenyl)methyl acetate

C10H11FO4S — CID 151545058

IUPAC(3-fluoro-4-methylsulfonylphenyl)methyl acetate
SMILESCC(=O)OCc1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C10H11FO4S/c1-7(12)15-6-8-3-4-10(9(11)5-8)16(2,13)14/h3-5H,6H2,1-2H3
InChIKeyPZGVHRHGUPBARL-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.29
Rot. Bonds3

About (3-fluoro-4-methylsulfonylphenyl)methyl acetate

(3-fluoro-4-methylsulfonylphenyl)methyl acetate (PubChem CID 151545058) has the molecular formula C10H11FO4S and a molecular weight of 246.26 g/mol. Its IUPAC name is (3-fluoro-4-methylsulfonylphenyl)methyl acetate.

Molecular Properties

Compound Name(3-fluoro-4-methylsulfonylphenyl)methyl acetate
PubChem CID151545058
Molecular FormulaC10H11FO4S
Molecular Weight246.26 g/mol
Exact Mass246.04
IUPAC Name(3-fluoro-4-methylsulfonylphenyl)methyl acetate
SMILESCC(=O)OCc1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C10H11FO4S/c1-7(12)15-6-8-3-4-10(9(11)5-8)16(2,13)14/h3-5H,6H2,1-2H3
InChIKeyPZGVHRHGUPBARL-UHFFFAOYSA-N
XLogP1.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-fluoro-4-methylsulfonylphenyl)ethanamine
CID 84785221
(4-fluoro-3-hydroxyphenyl)methyl acetate
CID 130354561
3-(3-fluoro-4-methylsulfonylphenyl)propanoic acid
CID 84803162
4-(2-bromoethyl)-2-fluoro-1-methylsulfonylbenzene
CID 174530184
[6-(acetyloxymethyl)naphthalen-2-yl]methyl acetate
CID 57059015
(4-fluorophenyl)methyl acetate
CID 14793785
[3-fluoro-4-[hydroxy(methoxy)methyl]phenyl]methyl acetate
CID 146606751
2-(3-fluoro-4-methylsulfonylphenyl)acetonitrile
CID 84782700
2,4-difluoro-1-methylsulfonylbenzene
CID 2758336
methyl (2R)-2-(3-fluoro-4-methylsulfonylphenyl)propanoate
CID 124640418
2,4-difluoro-1-methylsulfonylbenzene;titanium
CID 174383433
[4-[(4-ethylphenyl)methyl]-3-fluoro-5-hydroxyphenyl]methyl acetate
CID 68987644

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methylsulfonylphenyl)methyl acetate?
The IUPAC name of (3-fluoro-4-methylsulfonylphenyl)methyl acetate (CID 151545058) is (3-fluoro-4-methylsulfonylphenyl)methyl acetate.
What is the SMILES notation for (3-fluoro-4-methylsulfonylphenyl)methyl acetate?
The canonical SMILES for (3-fluoro-4-methylsulfonylphenyl)methyl acetate is CC(=O)OCc1ccc(S(C)(=O)=O)c(F)c1.
What is the InChIKey of (3-fluoro-4-methylsulfonylphenyl)methyl acetate?
The InChIKey is PZGVHRHGUPBARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO4S/c1-7(12)15-6-8-3-4-10(9(11)5-8)16(2,13)14/h3-5H,6H2,1-2H3.
What are the key properties of (3-fluoro-4-methylsulfonylphenyl)methyl acetate?
(3-fluoro-4-methylsulfonylphenyl)methyl acetate has a molecular weight of 246.26 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methylsulfonylphenyl)methyl acetate is sourced from PubChem (CID 151545058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).