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

C11H17ClO3S — CID 145267617

IUPAC1-chloro-4-methoxy-5-methyl-2-methylsulfonylbenzene;ethane
SMILESCC.COc1cc(S(C)(=O)=O)c(Cl)cc1C
InChIInChI=1S/C9H11ClO3S.C2H6/c1-6-4-7(10)9(14(3,11)12)5-8(6)13-2;1-2/h4-5H,1-3H3;1-2H3
InChIKeyJXTKQTQZHJZZLU-UHFFFAOYSA-N
MW264.77 g/mol
LogP3.09
Rot. Bonds2

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

1-chloro-4-methoxy-5-methyl-2-methylsulfonylbenzene;ethane (PubChem CID 145267617) has the molecular formula C11H17ClO3S and a molecular weight of 264.77 g/mol. Its IUPAC name is 1-chloro-4-methoxy-5-methyl-2-methylsulfonylbenzene;ethane.

Molecular Properties

Compound Name1-chloro-4-methoxy-5-methyl-2-methylsulfonylbenzene;ethane
PubChem CID145267617
Molecular FormulaC11H17ClO3S
Molecular Weight264.77 g/mol
Exact Mass264.06
IUPAC Name1-chloro-4-methoxy-5-methyl-2-methylsulfonylbenzene;ethane
SMILESCC.COc1cc(S(C)(=O)=O)c(Cl)cc1C
InChIInChI=1S/C9H11ClO3S.C2H6/c1-6-4-7(10)9(14(3,11)12)5-8(6)13-2;1-2/h4-5H,1-3H3;1-2H3
InChIKeyJXTKQTQZHJZZLU-UHFFFAOYSA-N
XLogP3.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.77
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5-Chloro-2-methoxyphenyl)methanesulfonyl chloride
CID 47003152
1-chloro-3-[(E)-2-(3-methoxyphenyl)sulfonylethenyl]benzene
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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
[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-(ethylsulfonyl)-2-fluoro-2'-methoxy-1,1'-biphenyl
CID 86723264
[2-Chloro-4-[2-(fluoromethoxy)phenyl]phenyl]-methyl-methylimino-oxo-lambda6-sulfane
CID 137364071
6-Chloro-2-ethyl-7-(2-methylpropylsulfinyl)-2-(trifluoromethyl)chromene
CID 141097974
6-Chloro-2-ethyl-7-(2-methylpropylsulfonyl)-2-(trifluoromethyl)chromene
CID 141098221
4-Chloro-2-[(2-fluorophenyl)sulfinylmethyl]-1-methoxybenzene
CID 63791049

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methoxy-5-methyl-2-methylsulfonylbenzene;ethane?
The IUPAC name of 1-chloro-4-methoxy-5-methyl-2-methylsulfonylbenzene;ethane (CID 145267617) is 1-chloro-4-methoxy-5-methyl-2-methylsulfonylbenzene;ethane.
What is the SMILES notation for 1-chloro-4-methoxy-5-methyl-2-methylsulfonylbenzene;ethane?
The canonical SMILES for 1-chloro-4-methoxy-5-methyl-2-methylsulfonylbenzene;ethane is CC.COc1cc(S(C)(=O)=O)c(Cl)cc1C.
What is the InChIKey of 1-chloro-4-methoxy-5-methyl-2-methylsulfonylbenzene;ethane?
The InChIKey is JXTKQTQZHJZZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO3S.C2H6/c1-6-4-7(10)9(14(3,11)12)5-8(6)13-2;1-2/h4-5H,1-3H3;1-2H3.
What are the key properties of 1-chloro-4-methoxy-5-methyl-2-methylsulfonylbenzene;ethane?
1-chloro-4-methoxy-5-methyl-2-methylsulfonylbenzene;ethane has a molecular weight of 264.77 g/mol, XLogP of 3.09, 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;ethane is sourced from PubChem (CID 145267617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).