1-[chloro-(4-ethylphenyl)methyl]-3-methylsulfonylbenzene

C16H17ClO2S — CID 61085396

IUPAC1-[chloro-(4-ethylphenyl)methyl]-3-methylsulfonylbenzene
SMILESCCc1ccc(C(Cl)c2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C16H17ClO2S/c1-3-12-7-9-13(10-8-12)16(17)14-5-4-6-15(11-14)20(2,18)19/h4-11,16H,3H2,1-2H3
InChIKeyILYZATHIGOJUNE-UHFFFAOYSA-N
MW308.83 g/mol
LogP3.98
Rot. Bonds4

About 1-[chloro-(4-ethylphenyl)methyl]-3-methylsulfonylbenzene

1-[chloro-(4-ethylphenyl)methyl]-3-methylsulfonylbenzene (PubChem CID 61085396) has the molecular formula C16H17ClO2S and a molecular weight of 308.83 g/mol. Its IUPAC name is 1-[chloro-(4-ethylphenyl)methyl]-3-methylsulfonylbenzene.

Molecular Properties

Compound Name1-[chloro-(4-ethylphenyl)methyl]-3-methylsulfonylbenzene
PubChem CID61085396
Molecular FormulaC16H17ClO2S
Molecular Weight308.83 g/mol
Exact Mass308.06
IUPAC Name1-[chloro-(4-ethylphenyl)methyl]-3-methylsulfonylbenzene
SMILESCCc1ccc(C(Cl)c2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C16H17ClO2S/c1-3-12-7-9-13(10-8-12)16(17)14-5-4-6-15(11-14)20(2,18)19/h4-11,16H,3H2,1-2H3
InChIKeyILYZATHIGOJUNE-UHFFFAOYSA-N
XLogP3.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.83
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[chloro-(4-methylphenyl)methyl]-3-methylsulfonylbenzene
CID 61085108
N-[(4-ethylphenyl)-(3-methylsulfonylphenyl)methyl]-2-(methylamino)acetamide
CID 119797041
3-amino-N-[(4-ethylphenyl)-(3-methylsulfonylphenyl)methyl]propanamide
CID 119331161
N-[(4-ethylphenyl)methyl]-3-methylsulfonylaniline
CID 60924116
1-(3-methylsulfonylphenyl)propan-1-amine
CID 66935160
4-amino-N-[(4-ethylphenyl)-(3-methylsulfonylphenyl)methyl]pentanamide
CID 120563127
(4-chlorophenyl)-(3-methylsulfonylphenyl)methanol
CID 61101064
2-[chloro-(3-methylsulfonylphenyl)methyl]-5-methylthiophene
CID 61082520
1-[chloro-[3-(difluoromethoxy)phenyl]methyl]-4-ethylbenzene
CID 63431932
1-ethyl-4-methylsulfonylbenzene
CID 143759723
1-(difluoromethyl)-3-methylsulfonylbenzene
CID 154791321
1,4-dibromo-2-[chloro-(3-methylsulfonylphenyl)methyl]-5-methylbenzene
CID 81474086

Frequently Asked Questions

What is the IUPAC name of 1-[chloro-(4-ethylphenyl)methyl]-3-methylsulfonylbenzene?
The IUPAC name of 1-[chloro-(4-ethylphenyl)methyl]-3-methylsulfonylbenzene (CID 61085396) is 1-[chloro-(4-ethylphenyl)methyl]-3-methylsulfonylbenzene.
What is the SMILES notation for 1-[chloro-(4-ethylphenyl)methyl]-3-methylsulfonylbenzene?
The canonical SMILES for 1-[chloro-(4-ethylphenyl)methyl]-3-methylsulfonylbenzene is CCc1ccc(C(Cl)c2cccc(S(C)(=O)=O)c2)cc1.
What is the InChIKey of 1-[chloro-(4-ethylphenyl)methyl]-3-methylsulfonylbenzene?
The InChIKey is ILYZATHIGOJUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO2S/c1-3-12-7-9-13(10-8-12)16(17)14-5-4-6-15(11-14)20(2,18)19/h4-11,16H,3H2,1-2H3.
What are the key properties of 1-[chloro-(4-ethylphenyl)methyl]-3-methylsulfonylbenzene?
1-[chloro-(4-ethylphenyl)methyl]-3-methylsulfonylbenzene has a molecular weight of 308.83 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-(4-ethylphenyl)methyl]-3-methylsulfonylbenzene is sourced from PubChem (CID 61085396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).