1-(chloromethyl)-3-fluoro-5-(2-propylsulfonylethoxy)benzene

C12H16ClFO3S — CID 106726635

IUPAC1-(chloromethyl)-3-fluoro-5-(2-propylsulfonylethoxy)benzene
SMILESCCCS(=O)(=O)CCOc1cc(F)cc(CCl)c1
InChIInChI=1S/C12H16ClFO3S/c1-2-4-18(15,16)5-3-17-12-7-10(9-13)6-11(14)8-12/h6-8H,2-5,9H2,1H3
InChIKeyLYXAFUDPWZRWQE-UHFFFAOYSA-N
MW294.78 g/mol
LogP2.77
Rot. Bonds7

About 1-(chloromethyl)-3-fluoro-5-(2-propylsulfonylethoxy)benzene

1-(chloromethyl)-3-fluoro-5-(2-propylsulfonylethoxy)benzene (PubChem CID 106726635) has the molecular formula C12H16ClFO3S and a molecular weight of 294.78 g/mol. Its IUPAC name is 1-(chloromethyl)-3-fluoro-5-(2-propylsulfonylethoxy)benzene.

Molecular Properties

Compound Name1-(chloromethyl)-3-fluoro-5-(2-propylsulfonylethoxy)benzene
PubChem CID106726635
Molecular FormulaC12H16ClFO3S
Molecular Weight294.78 g/mol
Exact Mass294.05
IUPAC Name1-(chloromethyl)-3-fluoro-5-(2-propylsulfonylethoxy)benzene
SMILESCCCS(=O)(=O)CCOc1cc(F)cc(CCl)c1
InChIInChI=1S/C12H16ClFO3S/c1-2-4-18(15,16)5-3-17-12-7-10(9-13)6-11(14)8-12/h6-8H,2-5,9H2,1H3
InChIKeyLYXAFUDPWZRWQE-UHFFFAOYSA-N
XLogP2.77
TPSA43.37 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 ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-fluoro-5-(2-propylsulfonylethoxy)phenyl]methanol
CID 106726357
1-(chloromethyl)-4-(2-propylsulfonylethoxy)benzene
CID 106726467
5-(chloromethyl)-1,3-dimethyl-2-(2-propylsulfonylethoxy)benzene
CID 106726480
1,3-dibromo-5-(chloromethyl)-2-(2-propylsulfonylethoxy)benzene
CID 107745574
[3-fluoro-5-(2-propan-2-ylsulfonylethoxy)phenyl]methanol
CID 106726358
1-butoxy-3,5-bis(chloromethyl)benzene
CID 89058586
2-fluoro-4-(2-propylsulfonylethoxy)benzoic acid
CID 107675513
N-[[3-fluoro-5-(2-propan-2-ylsulfonylethoxy)phenyl]methyl]propan-1-amine
CID 106722559
1-(bromomethyl)-3-(2-tert-butylsulfonylethoxy)-5-fluorobenzene
CID 106726636
1-(bromomethyl)-4-(2-propylsulfonylethoxy)benzene
CID 106726492
3-bromo-5-fluoro-2-(2-propylsulfonylethoxy)aniline
CID 106721656
1-(chloromethyl)-3,5-di(nonoxy)benzene
CID 69306580

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-3-fluoro-5-(2-propylsulfonylethoxy)benzene?
The IUPAC name of 1-(chloromethyl)-3-fluoro-5-(2-propylsulfonylethoxy)benzene (CID 106726635) is 1-(chloromethyl)-3-fluoro-5-(2-propylsulfonylethoxy)benzene.
What is the SMILES notation for 1-(chloromethyl)-3-fluoro-5-(2-propylsulfonylethoxy)benzene?
The canonical SMILES for 1-(chloromethyl)-3-fluoro-5-(2-propylsulfonylethoxy)benzene is CCCS(=O)(=O)CCOc1cc(F)cc(CCl)c1.
What is the InChIKey of 1-(chloromethyl)-3-fluoro-5-(2-propylsulfonylethoxy)benzene?
The InChIKey is LYXAFUDPWZRWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFO3S/c1-2-4-18(15,16)5-3-17-12-7-10(9-13)6-11(14)8-12/h6-8H,2-5,9H2,1H3.
What are the key properties of 1-(chloromethyl)-3-fluoro-5-(2-propylsulfonylethoxy)benzene?
1-(chloromethyl)-3-fluoro-5-(2-propylsulfonylethoxy)benzene has a molecular weight of 294.78 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-3-fluoro-5-(2-propylsulfonylethoxy)benzene is sourced from PubChem (CID 106726635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).