2-chloro-4-(ethylsulfonylmethyl)-1-methylbenzene

C10H13ClO2S — CID 167629819

IUPAC2-chloro-4-(ethylsulfonylmethyl)-1-methylbenzene
SMILESCCS(=O)(=O)Cc1ccc(C)c(Cl)c1
InChIInChI=1S/C10H13ClO2S/c1-3-14(12,13)7-9-5-4-8(2)10(11)6-9/h4-6H,3,7H2,1-2H3
InChIKeyWKLJHCKWYQCUJX-UHFFFAOYSA-N
MW232.73 g/mol
LogP2.58
Rot. Bonds3

About 2-chloro-4-(ethylsulfonylmethyl)-1-methylbenzene

2-chloro-4-(ethylsulfonylmethyl)-1-methylbenzene (PubChem CID 167629819) has the molecular formula C10H13ClO2S and a molecular weight of 232.73 g/mol. Its IUPAC name is 2-chloro-4-(ethylsulfonylmethyl)-1-methylbenzene.

Molecular Properties

Compound Name2-chloro-4-(ethylsulfonylmethyl)-1-methylbenzene
PubChem CID167629819
Molecular FormulaC10H13ClO2S
Molecular Weight232.73 g/mol
Exact Mass232.03
IUPAC Name2-chloro-4-(ethylsulfonylmethyl)-1-methylbenzene
SMILESCCS(=O)(=O)Cc1ccc(C)c(Cl)c1
InChIInChI=1S/C10H13ClO2S/c1-3-14(12,13)7-9-5-4-8(2)10(11)6-9/h4-6H,3,7H2,1-2H3
InChIKeyWKLJHCKWYQCUJX-UHFFFAOYSA-N
XLogP2.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.73
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(ethylsulfonylmethyl)-2-methylaniline
CID 117221652
N-[(3-chloro-4-methylphenyl)methyl]-2-ethylsulfonylethanamine
CID 106833820
2-chloro-4-ethyl-1-methylbenzene;ethane;methane
CID 142172309
2-chloro-4-[(3-chloro-4-methylphenyl)methyl]-1-methylbenzene;ethane
CID 144609409
2-chloro-4-ethylsulfonyl-1-methylbenzene
CID 21187106
3-chloro-N-[(3-chloro-4-methylphenyl)methyl]-4-methylbenzenesulfonamide
CID 3673362
(3-chloro-4-methylphenyl)methanesulfinate
CID 23171950
(3-chloro-4-methylphenyl)methyl-trimethylazanium
CID 14177568
1-(3-chloro-4-methylphenyl)pentan-2-one
CID 159318556
acetic acid;(3-chloro-4-methylphenyl)methanol
CID 71397051
2-chloro-4-(2,2-dimethylbutyl)-1-methylbenzene
CID 70843231
1-[(3,4-dichlorophenyl)methylsulfonyl]-4-ethylsulfonylpiperazine
CID 56581987

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(ethylsulfonylmethyl)-1-methylbenzene?
The IUPAC name of 2-chloro-4-(ethylsulfonylmethyl)-1-methylbenzene (CID 167629819) is 2-chloro-4-(ethylsulfonylmethyl)-1-methylbenzene.
What is the SMILES notation for 2-chloro-4-(ethylsulfonylmethyl)-1-methylbenzene?
The canonical SMILES for 2-chloro-4-(ethylsulfonylmethyl)-1-methylbenzene is CCS(=O)(=O)Cc1ccc(C)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(ethylsulfonylmethyl)-1-methylbenzene?
The InChIKey is WKLJHCKWYQCUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO2S/c1-3-14(12,13)7-9-5-4-8(2)10(11)6-9/h4-6H,3,7H2,1-2H3.
What are the key properties of 2-chloro-4-(ethylsulfonylmethyl)-1-methylbenzene?
2-chloro-4-(ethylsulfonylmethyl)-1-methylbenzene has a molecular weight of 232.73 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(ethylsulfonylmethyl)-1-methylbenzene is sourced from PubChem (CID 167629819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).