2-chloro-1,3-bis(2-methoxyethoxy)-4-methylsulfonylbenzene

C13H19ClO6S — CID 22011430

IUPAC2-chloro-1,3-bis(2-methoxyethoxy)-4-methylsulfonylbenzene
SMILESCOCCOc1ccc(S(C)(=O)=O)c(OCCOC)c1Cl
InChIInChI=1S/C13H19ClO6S/c1-17-6-8-19-10-4-5-11(21(3,15)16)13(12(10)14)20-9-7-18-2/h4-5H,6-9H2,1-3H3
InChIKeyOGGRGSSFJIODFE-UHFFFAOYSA-N
MW338.81 g/mol
LogP1.79
Rot. Bonds9

About 2-chloro-1,3-bis(2-methoxyethoxy)-4-methylsulfonylbenzene

2-chloro-1,3-bis(2-methoxyethoxy)-4-methylsulfonylbenzene (PubChem CID 22011430) has the molecular formula C13H19ClO6S and a molecular weight of 338.81 g/mol. Its IUPAC name is 2-chloro-1,3-bis(2-methoxyethoxy)-4-methylsulfonylbenzene.

Molecular Properties

Compound Name2-chloro-1,3-bis(2-methoxyethoxy)-4-methylsulfonylbenzene
PubChem CID22011430
Molecular FormulaC13H19ClO6S
Molecular Weight338.81 g/mol
Exact Mass338.06
IUPAC Name2-chloro-1,3-bis(2-methoxyethoxy)-4-methylsulfonylbenzene
SMILESCOCCOc1ccc(S(C)(=O)=O)c(OCCOC)c1Cl
InChIInChI=1S/C13H19ClO6S/c1-17-6-8-19-10-4-5-11(21(3,15)16)13(12(10)14)20-9-7-18-2/h4-5H,6-9H2,1-3H3
InChIKeyOGGRGSSFJIODFE-UHFFFAOYSA-N
XLogP1.79
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.81
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyethoxy)-4-methyl-2-methylsulfonylbenzene
CID 58551231
[2-chloro-3-(2-methoxyethoxy)-4-methylsulfonylphenyl]-(5-propan-2-yl-1,2-oxazol-4-yl)methanone
CID 54528386
2-chloro-6-fluoro-3-(2-methoxyethoxy)benzaldehyde
CID 59803816
6-bromo-1-chloro-2-(2-methoxyethoxy)naphthalene
CID 139902326
N-[5-chloro-2-(2-methoxyethoxy)phenyl]sulfonylacetamide
CID 167798625
2-(2-methoxyethoxy)benzenesulfonyl chloride
CID 75466193
4-[2-(3-methoxypropoxy)ethoxy]-2,3-dimethylbenzenesulfonamide
CID 103180943
1-ethyl-4-(2-methoxyethoxy)-2,3-dimethylbenzene
CID 143169475
2,3-dichloro-4-(3-methylsulfonylpropoxy)benzenesulfonamide
CID 63191807
2-(2-methoxyethoxy)-5-methylsulfonylbenzoic acid
CID 23503119
5-chloro-2-(2-methoxyethoxy)-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]aniline
CID 167744899
sodium;3-chloro-2-(2-methoxyethoxy)benzenesulfonic acid;hydride
CID 173365273

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,3-bis(2-methoxyethoxy)-4-methylsulfonylbenzene?
The IUPAC name of 2-chloro-1,3-bis(2-methoxyethoxy)-4-methylsulfonylbenzene (CID 22011430) is 2-chloro-1,3-bis(2-methoxyethoxy)-4-methylsulfonylbenzene.
What is the SMILES notation for 2-chloro-1,3-bis(2-methoxyethoxy)-4-methylsulfonylbenzene?
The canonical SMILES for 2-chloro-1,3-bis(2-methoxyethoxy)-4-methylsulfonylbenzene is COCCOc1ccc(S(C)(=O)=O)c(OCCOC)c1Cl.
What is the InChIKey of 2-chloro-1,3-bis(2-methoxyethoxy)-4-methylsulfonylbenzene?
The InChIKey is OGGRGSSFJIODFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO6S/c1-17-6-8-19-10-4-5-11(21(3,15)16)13(12(10)14)20-9-7-18-2/h4-5H,6-9H2,1-3H3.
What are the key properties of 2-chloro-1,3-bis(2-methoxyethoxy)-4-methylsulfonylbenzene?
2-chloro-1,3-bis(2-methoxyethoxy)-4-methylsulfonylbenzene has a molecular weight of 338.81 g/mol, XLogP of 1.79, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,3-bis(2-methoxyethoxy)-4-methylsulfonylbenzene is sourced from PubChem (CID 22011430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).