[2-[2-chloro-6-[(S)-(4-methylphenyl)sulfinyl]phenyl]-3-fluorophenyl] acetate

C21H16ClFO3S — CID 135027568

IUPAC[2-[2-chloro-6-[(S)-(4-methylphenyl)sulfinyl]phenyl]-3-fluorophenyl] acetate
SMILESCC(=O)Oc1cccc(F)c1-c1c(Cl)cccc1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C21H16ClFO3S/c1-13-9-11-15(12-10-13)27(25)19-8-3-5-16(22)20(19)21-17(23)6-4-7-18(21)26-14(2)24/h3-12H,1-2H3/t27-/m0/s1
InChIKeyIYMSFICXKXBWDN-MHZLTWQESA-N
MW402.87 g/mol
LogP5.55
Rot. Bonds4

About [2-[2-chloro-6-[(S)-(4-methylphenyl)sulfinyl]phenyl]-3-fluorophenyl] acetate

[2-[2-chloro-6-[(S)-(4-methylphenyl)sulfinyl]phenyl]-3-fluorophenyl] acetate (PubChem CID 135027568) has the molecular formula C21H16ClFO3S and a molecular weight of 402.87 g/mol. Its IUPAC name is [2-[2-chloro-6-[(S)-(4-methylphenyl)sulfinyl]phenyl]-3-fluorophenyl] acetate.

Molecular Properties

Compound Name[2-[2-chloro-6-[(S)-(4-methylphenyl)sulfinyl]phenyl]-3-fluorophenyl] acetate
PubChem CID135027568
Molecular FormulaC21H16ClFO3S
Molecular Weight402.87 g/mol
Exact Mass402.05
IUPAC Name[2-[2-chloro-6-[(S)-(4-methylphenyl)sulfinyl]phenyl]-3-fluorophenyl] acetate
SMILESCC(=O)Oc1cccc(F)c1-c1c(Cl)cccc1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C21H16ClFO3S/c1-13-9-11-15(12-10-13)27(25)19-8-3-5-16(22)20(19)21-17(23)6-4-7-18(21)26-14(2)24/h3-12H,1-2H3/t27-/m0/s1
InChIKeyIYMSFICXKXBWDN-MHZLTWQESA-N
XLogP5.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.87
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-Chloro-4-fluoro-phenyl)sulfanyl-3-(3,4-dimethylphenyl)sulfanyl-chromen-2-one
CID 3013129
3-(3-chloro-4-fluorobenzenesulfonyl)-6-methyl-2H-chromen-2-one
CID 22425084
[2-[2-[(S)-(4-methylphenyl)sulfinyl]-6-(trifluoromethyl)phenyl]phenyl] acetate
CID 134950904
[3-fluoro-2-[2-methoxy-6-[(S)-(4-methylphenyl)sulfinyl]phenyl]phenyl] acetate
CID 135027234
[2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-3-(trifluoromethyl)phenyl] acetate
CID 135065657
2-[2-[4-(3-Chlorophenyl)sulfonyl-2-fluorophenyl]-4-fluorophenoxy]acetic acid
CID 16123614
(2S)-2-[2-[4-(benzenesulfonyl)-2-chlorophenyl]-4-fluorophenoxy]propanoic acid
CID 16123727
3-((3-chloro-4-fluorophenyl)sulfonyl)-2H-chromen-2-one
CID 20864486
2-[2-[(2-Chloro-4-ethylsulfonylphenyl)methyl]-4-fluorophenoxy]acetic acid
CID 58516130
2-[2-[(2-Chloro-4-ethylsulfonylphenyl)methyl]-4-fluorophenoxy]-2-methylpropanoic acid
CID 58516144
2-Chloro-5'-fluoro-2'-methoxybiphenyl-4-yl phenyl sulfone
CID 67238998
methyl (2S)-2-{[3'-chloro-5-fluoro-4'-(phenylsulfonyl)biphenyl-2-yl]oxy}propanoate
CID 67239082

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-6-[(S)-(4-methylphenyl)sulfinyl]phenyl]-3-fluorophenyl] acetate?
The IUPAC name of [2-[2-chloro-6-[(S)-(4-methylphenyl)sulfinyl]phenyl]-3-fluorophenyl] acetate (CID 135027568) is [2-[2-chloro-6-[(S)-(4-methylphenyl)sulfinyl]phenyl]-3-fluorophenyl] acetate.
What is the SMILES notation for [2-[2-chloro-6-[(S)-(4-methylphenyl)sulfinyl]phenyl]-3-fluorophenyl] acetate?
The canonical SMILES for [2-[2-chloro-6-[(S)-(4-methylphenyl)sulfinyl]phenyl]-3-fluorophenyl] acetate is CC(=O)Oc1cccc(F)c1-c1c(Cl)cccc1[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of [2-[2-chloro-6-[(S)-(4-methylphenyl)sulfinyl]phenyl]-3-fluorophenyl] acetate?
The InChIKey is IYMSFICXKXBWDN-MHZLTWQESA-N. The full InChI is InChI=1S/C21H16ClFO3S/c1-13-9-11-15(12-10-13)27(25)19-8-3-5-16(22)20(19)21-17(23)6-4-7-18(21)26-14(2)24/h3-12H,1-2H3/t27-/m0/s1.
What are the key properties of [2-[2-chloro-6-[(S)-(4-methylphenyl)sulfinyl]phenyl]-3-fluorophenyl] acetate?
[2-[2-chloro-6-[(S)-(4-methylphenyl)sulfinyl]phenyl]-3-fluorophenyl] acetate has a molecular weight of 402.87 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-6-[(S)-(4-methylphenyl)sulfinyl]phenyl]-3-fluorophenyl] acetate is sourced from PubChem (CID 135027568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).