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

C15H15ClO2S — CID 61085108

IUPAC1-[chloro-(4-methylphenyl)methyl]-3-methylsulfonylbenzene
SMILESCc1ccc(C(Cl)c2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C15H15ClO2S/c1-11-6-8-12(9-7-11)15(16)13-4-3-5-14(10-13)19(2,17)18/h3-10,15H,1-2H3
InChIKeyFVFNWGHVTLRRCO-UHFFFAOYSA-N
MW294.80 g/mol
LogP3.73
Rot. Bonds3

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

1-[chloro-(4-methylphenyl)methyl]-3-methylsulfonylbenzene (PubChem CID 61085108) has the molecular formula C15H15ClO2S and a molecular weight of 294.80 g/mol. Its IUPAC name is 1-[chloro-(4-methylphenyl)methyl]-3-methylsulfonylbenzene.

Molecular Properties

Compound Name1-[chloro-(4-methylphenyl)methyl]-3-methylsulfonylbenzene
PubChem CID61085108
Molecular FormulaC15H15ClO2S
Molecular Weight294.80 g/mol
Exact Mass294.05
IUPAC Name1-[chloro-(4-methylphenyl)methyl]-3-methylsulfonylbenzene
SMILESCc1ccc(C(Cl)c2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C15H15ClO2S/c1-11-6-8-12(9-7-11)15(16)13-4-3-5-14(10-13)19(2,17)18/h3-10,15H,1-2H3
InChIKeyFVFNWGHVTLRRCO-UHFFFAOYSA-N
XLogP3.73
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.80
LogP ≤ 53.73
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-ethylphenyl)methyl]-3-methylsulfonylbenzene
CID 61085396
1-[bromo-(4-methylphenyl)methyl]-3-methylsulfonylbenzene
CID 61086513
2-[chloro-(3-methylsulfonylphenyl)methyl]-5-methylthiophene
CID 61082520
1,4-dibromo-2-[chloro-(3-methylsulfonylphenyl)methyl]-5-methylbenzene
CID 81474086
(4-chlorophenyl)-(3-methylsulfonylphenyl)methanol
CID 61101064
2-(4-methylphenyl)-1-(3-methylsulfonylphenyl)ethanamine
CID 115788166
1-(difluoromethyl)-3-methylsulfonylbenzene
CID 154791321
4-[bromo-(3-methylsulfonylphenyl)methyl]-1,2-dimethylbenzene
CID 61085086
2,5-dibromo-3-[chloro-(3-methylsulfonylphenyl)methyl]thiophene
CID 61085021
3-bromo-2-chloro-5-[chloro-(3-methylsulfonylphenyl)methyl]thiophene
CID 102836321
4-[chloro-(4-methylsulfonylphenyl)methyl]-1-fluoro-2-methylbenzene
CID 79747561
(S)-(2,4-dimethylphenyl)-(3-methylsulfonylphenyl)methanamine
CID 28500829

Frequently Asked Questions

What is the IUPAC name of 1-[chloro-(4-methylphenyl)methyl]-3-methylsulfonylbenzene?
The IUPAC name of 1-[chloro-(4-methylphenyl)methyl]-3-methylsulfonylbenzene (CID 61085108) is 1-[chloro-(4-methylphenyl)methyl]-3-methylsulfonylbenzene.
What is the SMILES notation for 1-[chloro-(4-methylphenyl)methyl]-3-methylsulfonylbenzene?
The canonical SMILES for 1-[chloro-(4-methylphenyl)methyl]-3-methylsulfonylbenzene is Cc1ccc(C(Cl)c2cccc(S(C)(=O)=O)c2)cc1.
What is the InChIKey of 1-[chloro-(4-methylphenyl)methyl]-3-methylsulfonylbenzene?
The InChIKey is FVFNWGHVTLRRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClO2S/c1-11-6-8-12(9-7-11)15(16)13-4-3-5-14(10-13)19(2,17)18/h3-10,15H,1-2H3.
What are the key properties of 1-[chloro-(4-methylphenyl)methyl]-3-methylsulfonylbenzene?
1-[chloro-(4-methylphenyl)methyl]-3-methylsulfonylbenzene has a molecular weight of 294.80 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-(4-methylphenyl)methyl]-3-methylsulfonylbenzene is sourced from PubChem (CID 61085108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).