2-chloro-1-[(5-fluoro-2-methoxyphenyl)methyl]-3-methylsulfonylbenzene

C15H14ClFO3S — CID 67108404

IUPAC2-chloro-1-[(5-fluoro-2-methoxyphenyl)methyl]-3-methylsulfonylbenzene
SMILESCOc1ccc(F)cc1Cc1cccc(S(C)(=O)=O)c1Cl
InChIInChI=1S/C15H14ClFO3S/c1-20-13-7-6-12(17)9-11(13)8-10-4-3-5-14(15(10)16)21(2,18)19/h3-7,9H,8H2,1-2H3
InChIKeyLWAOUCPTPBKZSJ-UHFFFAOYSA-N
MW328.79 g/mol
LogP3.48
Rot. Bonds4

About 2-chloro-1-[(5-fluoro-2-methoxyphenyl)methyl]-3-methylsulfonylbenzene

2-chloro-1-[(5-fluoro-2-methoxyphenyl)methyl]-3-methylsulfonylbenzene (PubChem CID 67108404) has the molecular formula C15H14ClFO3S and a molecular weight of 328.79 g/mol. Its IUPAC name is 2-chloro-1-[(5-fluoro-2-methoxyphenyl)methyl]-3-methylsulfonylbenzene.

Molecular Properties

Compound Name2-chloro-1-[(5-fluoro-2-methoxyphenyl)methyl]-3-methylsulfonylbenzene
PubChem CID67108404
Molecular FormulaC15H14ClFO3S
Molecular Weight328.79 g/mol
Exact Mass328.03
IUPAC Name2-chloro-1-[(5-fluoro-2-methoxyphenyl)methyl]-3-methylsulfonylbenzene
SMILESCOc1ccc(F)cc1Cc1cccc(S(C)(=O)=O)c1Cl
InChIInChI=1S/C15H14ClFO3S/c1-20-13-7-6-12(17)9-11(13)8-10-4-3-5-14(15(10)16)21(2,18)19/h3-7,9H,8H2,1-2H3
InChIKeyLWAOUCPTPBKZSJ-UHFFFAOYSA-N
XLogP3.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.79
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Nrf2-Activator-12G
CID 73053707
3-Chloro-1-(3-chloro-5-fluorophenoxy)-2-methyl-4-(trifluoromethylsulfonyl)benzene
CID 117942411
1-(3-Chloro-5-fluorophenoxy)-4-(difluoromethylsulfonyl)-2-methylbenzene
CID 117942418
2-chloro-4-fluoro-1-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene
CID 24755398
1-chloro-2-[(E)-2-(4-methoxyphenyl)sulfonylethenyl]benzene
CID 72193354
1-chloro-2-[(E)-2-(3-methoxyphenyl)sulfonylethenyl]benzene
CID 76332694
[3-Chloro-4-[2-(fluoromethoxy)phenyl]phenyl]-imino-methyl-oxo-lambda6-sulfane
CID 168269374
1-(Fluoromethoxy)-2-(4-methylsulfonylphenyl)benzene
CID 168276676
[2-Chloro-4-[2-(fluoromethoxy)phenyl]phenyl]-imino-methyl-oxo-lambda6-sulfane
CID 168288033
Vinyl sulfone derivative 1
CID 146381277
1-[(E)-2-(benzenesulfonyl)-2-fluoroethenyl]-2-methoxybenzene
CID 135002445
1-[(Z)-2-(benzenesulfonyl)-2-fluoroethenyl]-2-methoxybenzene
CID 135003280

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[(5-fluoro-2-methoxyphenyl)methyl]-3-methylsulfonylbenzene?
The IUPAC name of 2-chloro-1-[(5-fluoro-2-methoxyphenyl)methyl]-3-methylsulfonylbenzene (CID 67108404) is 2-chloro-1-[(5-fluoro-2-methoxyphenyl)methyl]-3-methylsulfonylbenzene.
What is the SMILES notation for 2-chloro-1-[(5-fluoro-2-methoxyphenyl)methyl]-3-methylsulfonylbenzene?
The canonical SMILES for 2-chloro-1-[(5-fluoro-2-methoxyphenyl)methyl]-3-methylsulfonylbenzene is COc1ccc(F)cc1Cc1cccc(S(C)(=O)=O)c1Cl.
What is the InChIKey of 2-chloro-1-[(5-fluoro-2-methoxyphenyl)methyl]-3-methylsulfonylbenzene?
The InChIKey is LWAOUCPTPBKZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFO3S/c1-20-13-7-6-12(17)9-11(13)8-10-4-3-5-14(15(10)16)21(2,18)19/h3-7,9H,8H2,1-2H3.
What are the key properties of 2-chloro-1-[(5-fluoro-2-methoxyphenyl)methyl]-3-methylsulfonylbenzene?
2-chloro-1-[(5-fluoro-2-methoxyphenyl)methyl]-3-methylsulfonylbenzene has a molecular weight of 328.79 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[(5-fluoro-2-methoxyphenyl)methyl]-3-methylsulfonylbenzene is sourced from PubChem (CID 67108404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).