2-chloro-1-methoxy-4-methylsulfonylbenzene

C8H9ClO3S — CID 117031937

IUPAC2-chloro-1-methoxy-4-methylsulfonylbenzene
SMILESCOc1ccc(S(C)(=O)=O)cc1Cl
InChIInChI=1S/C8H9ClO3S/c1-12-8-4-3-6(5-7(8)9)13(2,10)11/h3-5H,1-2H3
InChIKeyRHHBERXIDHKCQF-UHFFFAOYSA-N
MW220.68 g/mol
LogP1.75
Rot. Bonds2

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

2-chloro-1-methoxy-4-methylsulfonylbenzene (PubChem CID 117031937) has the molecular formula C8H9ClO3S and a molecular weight of 220.68 g/mol. Its IUPAC name is 2-chloro-1-methoxy-4-methylsulfonylbenzene.

Molecular Properties

Compound Name2-chloro-1-methoxy-4-methylsulfonylbenzene
PubChem CID117031937
Molecular FormulaC8H9ClO3S
Molecular Weight220.68 g/mol
Exact Mass220.00
IUPAC Name2-chloro-1-methoxy-4-methylsulfonylbenzene
SMILESCOc1ccc(S(C)(=O)=O)cc1Cl
InChIInChI=1S/C8H9ClO3S/c1-12-8-4-3-6(5-7(8)9)13(2,10)11/h3-5H,1-2H3
InChIKeyRHHBERXIDHKCQF-UHFFFAOYSA-N
XLogP1.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.68
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Benzene, 1-methoxy-4-(methylsulfonyl)-
CID 137966
Benzene, 1-chloro-4-(4-(methylsulfonyl)phenoxy)-
CID 514875
N-[2-(tert-butylthio)ethyl]-3-chloro-4-methoxybenzenesulfonamide
CID 2228276
Benzene, 1-chloro-2-(4-(methylsulfonyl)phenoxy)-
CID 514884
3-Chloro-4-hydroxybenzenesulfonyl fluoride N,N-dimethylthiocarbamate
CID 99193
Phenol, 2-chloro-4-(methylsulfonyl)-
CID 210099
2,5-Dichloro-4-methoxybenzene-1-sulfonyl chloride
CID 43134433
Benzene, 1-chloro-3-(4-(methylsulfonyl)phenoxy)-
CID 514883
3-chloro-4-(trifluoromethoxy)benzenesulfonyl Chloride
CID 2782768
4-(2-Chlorophenoxy)benzenesulfonyl chloride
CID 2794710
3-Chloro-4-methoxybenzene-1-thiol
CID 13238012
3-Chloro-4-methoxybenzene-1-sulfonyl chloride
CID 16767427

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-methoxy-4-methylsulfonylbenzene?
The IUPAC name of 2-chloro-1-methoxy-4-methylsulfonylbenzene (CID 117031937) is 2-chloro-1-methoxy-4-methylsulfonylbenzene.
What is the SMILES notation for 2-chloro-1-methoxy-4-methylsulfonylbenzene?
The canonical SMILES for 2-chloro-1-methoxy-4-methylsulfonylbenzene is COc1ccc(S(C)(=O)=O)cc1Cl.
What is the InChIKey of 2-chloro-1-methoxy-4-methylsulfonylbenzene?
The InChIKey is RHHBERXIDHKCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO3S/c1-12-8-4-3-6(5-7(8)9)13(2,10)11/h3-5H,1-2H3.
What are the key properties of 2-chloro-1-methoxy-4-methylsulfonylbenzene?
2-chloro-1-methoxy-4-methylsulfonylbenzene has a molecular weight of 220.68 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-methoxy-4-methylsulfonylbenzene is sourced from PubChem (CID 117031937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).