[2-[(2-chloro-3-methylsulfonylphenyl)methyl]-4-fluorophenyl] acetate

C16H14ClFO4S — CID 91477239

IUPAC[2-[(2-chloro-3-methylsulfonylphenyl)methyl]-4-fluorophenyl] acetate
SMILESCC(=O)Oc1ccc(F)cc1Cc1cccc(S(C)(=O)=O)c1Cl
InChIInChI=1S/C16H14ClFO4S/c1-10(19)22-14-7-6-13(18)9-12(14)8-11-4-3-5-15(16(11)17)23(2,20)21/h3-7,9H,8H2,1-2H3
InChIKeyNUYOZCBQKPSTLR-UHFFFAOYSA-N
MW356.80 g/mol
LogP3.40
Rot. Bonds4

About [2-[(2-chloro-3-methylsulfonylphenyl)methyl]-4-fluorophenyl] acetate

[2-[(2-chloro-3-methylsulfonylphenyl)methyl]-4-fluorophenyl] acetate (PubChem CID 91477239) has the molecular formula C16H14ClFO4S and a molecular weight of 356.80 g/mol. Its IUPAC name is [2-[(2-chloro-3-methylsulfonylphenyl)methyl]-4-fluorophenyl] acetate.

Molecular Properties

Compound Name[2-[(2-chloro-3-methylsulfonylphenyl)methyl]-4-fluorophenyl] acetate
PubChem CID91477239
Molecular FormulaC16H14ClFO4S
Molecular Weight356.80 g/mol
Exact Mass356.03
IUPAC Name[2-[(2-chloro-3-methylsulfonylphenyl)methyl]-4-fluorophenyl] acetate
SMILESCC(=O)Oc1ccc(F)cc1Cc1cccc(S(C)(=O)=O)c1Cl
InChIInChI=1S/C16H14ClFO4S/c1-10(19)22-14-7-6-13(18)9-12(14)8-11-4-3-5-15(16(11)17)23(2,20)21/h3-7,9H,8H2,1-2H3
InChIKeyNUYOZCBQKPSTLR-UHFFFAOYSA-N
XLogP3.40
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.80
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(aminomethyl)-4-fluorophenyl] acetate
CID 151844429
[2-(2-chloro-4-methylsulfonylphenyl)sulfanyl-4-fluorophenyl] acetate
CID 91074267
[4-chloro-2-(chloromethyl)phenyl] acetate
CID 13254480
[2-(2-chloro-2-oxoethyl)phenyl] acetate
CID 22613781
(2-benzyl-4-fluorophenyl) carbamate
CID 150789163
5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride
CID 24809695
1-(4-fluorophenyl)-2-(4-methoxy-3-methylsulfonylphenyl)ethanone
CID 165436373
1-[2-[(2,3-dichlorophenyl)methoxy]-5-fluorophenyl]ethanone
CID 107306486
N-[(2-chlorophenyl)methyl]-5-fluoro-2-methoxybenzenesulfonamide
CID 16644774
1-(2-chloro-4-fluorophenoxy)-3-methylsulfonyl-2-nitrobenzene
CID 133392983
N-(4-fluoro-2-methoxyphenyl)-2-methylsulfonylbenzamide
CID 33283391
2-(5-fluoro-2-methoxy-4-methylsulfonylphenyl)acetic acid
CID 117409770

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-methylsulfonylphenyl)methyl]-4-fluorophenyl] acetate?
The IUPAC name of [2-[(2-chloro-3-methylsulfonylphenyl)methyl]-4-fluorophenyl] acetate (CID 91477239) is [2-[(2-chloro-3-methylsulfonylphenyl)methyl]-4-fluorophenyl] acetate.
What is the SMILES notation for [2-[(2-chloro-3-methylsulfonylphenyl)methyl]-4-fluorophenyl] acetate?
The canonical SMILES for [2-[(2-chloro-3-methylsulfonylphenyl)methyl]-4-fluorophenyl] acetate is CC(=O)Oc1ccc(F)cc1Cc1cccc(S(C)(=O)=O)c1Cl.
What is the InChIKey of [2-[(2-chloro-3-methylsulfonylphenyl)methyl]-4-fluorophenyl] acetate?
The InChIKey is NUYOZCBQKPSTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFO4S/c1-10(19)22-14-7-6-13(18)9-12(14)8-11-4-3-5-15(16(11)17)23(2,20)21/h3-7,9H,8H2,1-2H3.
What are the key properties of [2-[(2-chloro-3-methylsulfonylphenyl)methyl]-4-fluorophenyl] acetate?
[2-[(2-chloro-3-methylsulfonylphenyl)methyl]-4-fluorophenyl] acetate has a molecular weight of 356.80 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-3-methylsulfonylphenyl)methyl]-4-fluorophenyl] acetate is sourced from PubChem (CID 91477239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).