2-chloro-4-(2,2-diethoxyethylsulfinyl)-1-fluorobenzene

C12H16ClFO3S — CID 115477393

IUPAC2-chloro-4-(2,2-diethoxyethylsulfinyl)-1-fluorobenzene
SMILESCCOC(CS(=O)c1ccc(F)c(Cl)c1)OCC
InChIInChI=1S/C12H16ClFO3S/c1-3-16-12(17-4-2)8-18(15)9-5-6-11(14)10(13)7-9/h5-7,12H,3-4,8H2,1-2H3
InChIKeyIYDQUOJHNAPELW-UHFFFAOYSA-N
MW294.78 g/mol
LogP2.99
Rot. Bonds7

About 2-chloro-4-(2,2-diethoxyethylsulfinyl)-1-fluorobenzene

2-chloro-4-(2,2-diethoxyethylsulfinyl)-1-fluorobenzene (PubChem CID 115477393) has the molecular formula C12H16ClFO3S and a molecular weight of 294.78 g/mol. Its IUPAC name is 2-chloro-4-(2,2-diethoxyethylsulfinyl)-1-fluorobenzene.

Molecular Properties

Compound Name2-chloro-4-(2,2-diethoxyethylsulfinyl)-1-fluorobenzene
PubChem CID115477393
Molecular FormulaC12H16ClFO3S
Molecular Weight294.78 g/mol
Exact Mass294.05
IUPAC Name2-chloro-4-(2,2-diethoxyethylsulfinyl)-1-fluorobenzene
SMILESCCOC(CS(=O)c1ccc(F)c(Cl)c1)OCC
InChIInChI=1S/C12H16ClFO3S/c1-3-16-12(17-4-2)8-18(15)9-5-6-11(14)10(13)7-9/h5-7,12H,3-4,8H2,1-2H3
InChIKeyIYDQUOJHNAPELW-UHFFFAOYSA-N
XLogP2.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(3-chloro-4-fluorophenyl)sulfinyl-2-methylpropanoate
CID 113318090
ethyl 2-(3-chloro-4-fluorophenyl)sulfinylacetate
CID 115477193
1-bromo-4-(2,2-diethoxyethylsulfinyl)benzene
CID 64638491
1-(3-chloro-4-fluorophenyl)sulfinyl-3-(propylamino)propan-2-ol
CID 115477531
2-(3-chloro-4-fluorophenyl)sulfinyl-1-(4-methoxyphenyl)ethanamine
CID 115477299
methyl 2-acetamido-3-(3-chloro-4-fluorophenyl)sulfinylpropanoate
CID 115477184
1-(3-chloro-4-fluorophenyl)sulfinyl-3-(2-methylpropylamino)propan-2-ol
CID 115477533
2-chloro-1-fluoro-4-methylsulfinylbenzene
CID 130622435
4-(3,4-difluorophenyl)sulfinyl-2-ethoxybutan-1-amine
CID 81328252
1-(3,4-difluorophenyl)sulfinyl-3,3-dimethyl-N-propylbutan-2-amine
CID 64650987
2-(3-chloro-4-fluorophenyl)-2-ethoxyacetic acid
CID 83224808
3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-4-methoxyaniline
CID 115477239

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2,2-diethoxyethylsulfinyl)-1-fluorobenzene?
The IUPAC name of 2-chloro-4-(2,2-diethoxyethylsulfinyl)-1-fluorobenzene (CID 115477393) is 2-chloro-4-(2,2-diethoxyethylsulfinyl)-1-fluorobenzene.
What is the SMILES notation for 2-chloro-4-(2,2-diethoxyethylsulfinyl)-1-fluorobenzene?
The canonical SMILES for 2-chloro-4-(2,2-diethoxyethylsulfinyl)-1-fluorobenzene is CCOC(CS(=O)c1ccc(F)c(Cl)c1)OCC.
What is the InChIKey of 2-chloro-4-(2,2-diethoxyethylsulfinyl)-1-fluorobenzene?
The InChIKey is IYDQUOJHNAPELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFO3S/c1-3-16-12(17-4-2)8-18(15)9-5-6-11(14)10(13)7-9/h5-7,12H,3-4,8H2,1-2H3.
What are the key properties of 2-chloro-4-(2,2-diethoxyethylsulfinyl)-1-fluorobenzene?
2-chloro-4-(2,2-diethoxyethylsulfinyl)-1-fluorobenzene has a molecular weight of 294.78 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2,2-diethoxyethylsulfinyl)-1-fluorobenzene is sourced from PubChem (CID 115477393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).