2-[5-chloro-2-(methoxymethoxy)phenyl]-1-methyl-4-propylsulfonylbenzene

C18H21ClO4S — CID 70673255

IUPAC2-[5-chloro-2-(methoxymethoxy)phenyl]-1-methyl-4-propylsulfonylbenzene
SMILESCCCS(=O)(=O)c1ccc(C)c(-c2cc(Cl)ccc2OCOC)c1
InChIInChI=1S/C18H21ClO4S/c1-4-9-24(20,21)15-7-5-13(2)16(11-15)17-10-14(19)6-8-18(17)23-12-22-3/h5-8,10-11H,4,9,12H2,1-3H3
InChIKeyOLKAAWJAMCJINZ-UHFFFAOYSA-N
MW368.88 g/mol
LogP4.48
Rot. Bonds7

About 2-[5-chloro-2-(methoxymethoxy)phenyl]-1-methyl-4-propylsulfonylbenzene

2-[5-chloro-2-(methoxymethoxy)phenyl]-1-methyl-4-propylsulfonylbenzene (PubChem CID 70673255) has the molecular formula C18H21ClO4S and a molecular weight of 368.88 g/mol. Its IUPAC name is 2-[5-chloro-2-(methoxymethoxy)phenyl]-1-methyl-4-propylsulfonylbenzene.

Molecular Properties

Compound Name2-[5-chloro-2-(methoxymethoxy)phenyl]-1-methyl-4-propylsulfonylbenzene
PubChem CID70673255
Molecular FormulaC18H21ClO4S
Molecular Weight368.88 g/mol
Exact Mass368.08
IUPAC Name2-[5-chloro-2-(methoxymethoxy)phenyl]-1-methyl-4-propylsulfonylbenzene
SMILESCCCS(=O)(=O)c1ccc(C)c(-c2cc(Cl)ccc2OCOC)c1
InChIInChI=1S/C18H21ClO4S/c1-4-9-24(20,21)15-7-5-13(2)16(11-15)17-10-14(19)6-8-18(17)23-12-22-3/h5-8,10-11H,4,9,12H2,1-3H3
InChIKeyOLKAAWJAMCJINZ-UHFFFAOYSA-N
XLogP4.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.88
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[4-cyano-2-(2-methyl-5-propylsulfonylphenyl)phenoxy]acetic acid
CID 70673117
2-[4-chloro-2-[2-methyl-5-(propan-2-ylsulfamoyl)phenyl]phenoxy]acetic acid
CID 70673214
2-[2-[5-(azetidin-1-ylsulfonyl)-2-methylphenyl]-4-chlorophenoxy]acetic acid
CID 70673336
methane;4-[4-(methoxymethoxy)-3-methylphenyl]sulfonyl-1,2-dimethylbenzene
CID 159836116
ethyl 2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]butanoate
CID 58522053
4-chloro-N-[2-(4-chloro-2-methylphenoxy)ethyl]benzenesulfonamide
CID 113102632
N-[2-(4-chloro-2-methylphenoxy)ethyl]-4-methoxybenzenesulfonamide
CID 113102633
tert-butyl 2-[4-chloro-2-[2-methyl-5-[methyl(2-methylpropyl)sulfamoyl]phenyl]phenoxy]acetate
CID 70673226
N-[[3-(5-chloro-2-methoxyphenyl)-4-methylphenyl]methyl]propan-1-amine
CID 105408414
2-methoxy-4-propylsulfonylaniline
CID 15153318
1-[5-chloro-2-(methoxymethoxy)phenyl]-2,2,2-trifluoroethanone
CID 75529973
4-(5-chloro-2-methylphenyl)benzenesulfonamide
CID 126754935

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-(methoxymethoxy)phenyl]-1-methyl-4-propylsulfonylbenzene?
The IUPAC name of 2-[5-chloro-2-(methoxymethoxy)phenyl]-1-methyl-4-propylsulfonylbenzene (CID 70673255) is 2-[5-chloro-2-(methoxymethoxy)phenyl]-1-methyl-4-propylsulfonylbenzene.
What is the SMILES notation for 2-[5-chloro-2-(methoxymethoxy)phenyl]-1-methyl-4-propylsulfonylbenzene?
The canonical SMILES for 2-[5-chloro-2-(methoxymethoxy)phenyl]-1-methyl-4-propylsulfonylbenzene is CCCS(=O)(=O)c1ccc(C)c(-c2cc(Cl)ccc2OCOC)c1.
What is the InChIKey of 2-[5-chloro-2-(methoxymethoxy)phenyl]-1-methyl-4-propylsulfonylbenzene?
The InChIKey is OLKAAWJAMCJINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClO4S/c1-4-9-24(20,21)15-7-5-13(2)16(11-15)17-10-14(19)6-8-18(17)23-12-22-3/h5-8,10-11H,4,9,12H2,1-3H3.
What are the key properties of 2-[5-chloro-2-(methoxymethoxy)phenyl]-1-methyl-4-propylsulfonylbenzene?
2-[5-chloro-2-(methoxymethoxy)phenyl]-1-methyl-4-propylsulfonylbenzene has a molecular weight of 368.88 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(methoxymethoxy)phenyl]-1-methyl-4-propylsulfonylbenzene is sourced from PubChem (CID 70673255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).