1-chloro-4-methoxy-5-methyl-2-methylsulfonylbenzene

C9H11ClO3S — CID 126676481

IUPAC1-chloro-4-methoxy-5-methyl-2-methylsulfonylbenzene
SMILESCOc1cc(S(C)(=O)=O)c(Cl)cc1C
InChIInChI=1S/C9H11ClO3S/c1-6-4-7(10)9(14(3,11)12)5-8(6)13-2/h4-5H,1-3H3
InChIKeySMGAOLPAKYGJGY-UHFFFAOYSA-N
MW234.70 g/mol
LogP2.06
Rot. Bonds2

About 1-chloro-4-methoxy-5-methyl-2-methylsulfonylbenzene

1-chloro-4-methoxy-5-methyl-2-methylsulfonylbenzene (PubChem CID 126676481) has the molecular formula C9H11ClO3S and a molecular weight of 234.70 g/mol. Its IUPAC name is 1-chloro-4-methoxy-5-methyl-2-methylsulfonylbenzene.

Molecular Properties

Compound Name1-chloro-4-methoxy-5-methyl-2-methylsulfonylbenzene
PubChem CID126676481
Molecular FormulaC9H11ClO3S
Molecular Weight234.70 g/mol
Exact Mass234.01
IUPAC Name1-chloro-4-methoxy-5-methyl-2-methylsulfonylbenzene
SMILESCOc1cc(S(C)(=O)=O)c(Cl)cc1C
InChIInChI=1S/C9H11ClO3S/c1-6-4-7(10)9(14(3,11)12)5-8(6)13-2/h4-5H,1-3H3
InChIKeySMGAOLPAKYGJGY-UHFFFAOYSA-N
XLogP2.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.70
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5-Chloro-2-methoxyphenyl)methanesulfonyl chloride
CID 47003152
1-[(E)-2-(3-chlorophenyl)ethenyl]sulfonyl-2-methoxybenzene
CID 76310928
1-chloro-3-[(E)-2-(3-methoxyphenyl)sulfonylethenyl]benzene
CID 76314570
1-chloro-3-[(E)-2-(4-methoxyphenyl)sulfonylethenyl]benzene
CID 76325477
1-chloro-2-[(E)-2-(3-methoxyphenyl)sulfonylethenyl]benzene
CID 76332694
1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-3-methoxybenzene
CID 76336295
(E)-2-(5-chloro-2-methoxyphenyl)ethenesulfonyl fluoride
CID 155539158
[2-Chloro-4-[2-(fluoromethoxy)phenyl]phenyl]-imino-methyl-oxo-lambda6-sulfane
CID 168288033
1-Chloro-2-(4-methylphenyl)sulfonyl-4-(trifluoromethoxy)benzene
CID 20259962
5-Chloro-4'-[(4-fluorophenyl)sulfonyl]-2-methoxybiphenyl
CID 67238967
3'-Chloro-5-fluoro-2-methoxy-4'-(phenylsulfonyl)biphenyl
CID 67239287
5'-Chloro-2-fluoro-2'-methoxybiphenyl-4-yl phenyl sulfone
CID 67241540

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methoxy-5-methyl-2-methylsulfonylbenzene?
The IUPAC name of 1-chloro-4-methoxy-5-methyl-2-methylsulfonylbenzene (CID 126676481) is 1-chloro-4-methoxy-5-methyl-2-methylsulfonylbenzene.
What is the SMILES notation for 1-chloro-4-methoxy-5-methyl-2-methylsulfonylbenzene?
The canonical SMILES for 1-chloro-4-methoxy-5-methyl-2-methylsulfonylbenzene is COc1cc(S(C)(=O)=O)c(Cl)cc1C.
What is the InChIKey of 1-chloro-4-methoxy-5-methyl-2-methylsulfonylbenzene?
The InChIKey is SMGAOLPAKYGJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO3S/c1-6-4-7(10)9(14(3,11)12)5-8(6)13-2/h4-5H,1-3H3.
What are the key properties of 1-chloro-4-methoxy-5-methyl-2-methylsulfonylbenzene?
1-chloro-4-methoxy-5-methyl-2-methylsulfonylbenzene has a molecular weight of 234.70 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methoxy-5-methyl-2-methylsulfonylbenzene is sourced from PubChem (CID 126676481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).