bis(2-methyl-4-methylsulfonylphenyl)methanone

C17H18O5S2 — CID 141299848

IUPACbis(2-methyl-4-methylsulfonylphenyl)methanone
SMILESCc1cc(S(C)(=O)=O)ccc1C(=O)c1ccc(S(C)(=O)=O)cc1C
InChIInChI=1S/C17H18O5S2/c1-11-9-13(23(3,19)20)5-7-15(11)17(18)16-8-6-14(10-12(16)2)24(4,21)22/h5-10H,1-4H3
InChIKeyNIIMPADCQGSAOU-UHFFFAOYSA-N
MW366.46 g/mol
LogP2.34
Rot. Bonds4

About bis(2-methyl-4-methylsulfonylphenyl)methanone

bis(2-methyl-4-methylsulfonylphenyl)methanone (PubChem CID 141299848) has the molecular formula C17H18O5S2 and a molecular weight of 366.46 g/mol. Its IUPAC name is bis(2-methyl-4-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Namebis(2-methyl-4-methylsulfonylphenyl)methanone
PubChem CID141299848
Molecular FormulaC17H18O5S2
Molecular Weight366.46 g/mol
Exact Mass366.06
IUPAC Namebis(2-methyl-4-methylsulfonylphenyl)methanone
SMILESCc1cc(S(C)(=O)=O)ccc1C(=O)c1ccc(S(C)(=O)=O)cc1C
InChIInChI=1S/C17H18O5S2/c1-11-9-13(23(3,19)20)5-7-15(11)17(18)16-8-6-14(10-12(16)2)24(4,21)22/h5-10H,1-4H3
InChIKeyNIIMPADCQGSAOU-UHFFFAOYSA-N
XLogP2.34
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-chloro-4-methylsulfonylphenyl)-(2-methylphenyl)methanone
CID 174297294
1,2-dimethyl-4-methylsulfonylbenzene;ethane
CID 142336805
2-hydroxy-4-methylsulfonylbenzamide
CID 90873956
2-amino-4-methylsulfonylbenzoate
CID 6930952
6-methylsulfonylnaphthalene-1,4-dicarboxylic acid
CID 57081801
4-hydroxy-2-methyl-N-(4-methylsulfonylphenyl)benzamide
CID 107671551
(2,5-dimethylthiophen-3-yl)-(4-methylsulfonylphenyl)methanone
CID 43339488
N-benzyl-N-cyclopropyl-2-methyl-4-methylsulfonylbenzamide
CID 171676502
ethyl 5-cyclopropyl-4-(2-methyl-4-methylsulfonylbenzoyl)-1,2-oxazole-3-carboxylate
CID 54431611
4-(2-methyl-4-methylsulfonylphenyl)butanoic acid
CID 117394411
(2,4-dimethylphenyl)-(2,3,4-trimethylphenyl)methanone
CID 70628642
2-methyl-4-methylsulfonyl-1-(trifluoromethyl)benzene
CID 162551925

Frequently Asked Questions

What is the IUPAC name of bis(2-methyl-4-methylsulfonylphenyl)methanone?
The IUPAC name of bis(2-methyl-4-methylsulfonylphenyl)methanone (CID 141299848) is bis(2-methyl-4-methylsulfonylphenyl)methanone.
What is the SMILES notation for bis(2-methyl-4-methylsulfonylphenyl)methanone?
The canonical SMILES for bis(2-methyl-4-methylsulfonylphenyl)methanone is Cc1cc(S(C)(=O)=O)ccc1C(=O)c1ccc(S(C)(=O)=O)cc1C.
What is the InChIKey of bis(2-methyl-4-methylsulfonylphenyl)methanone?
The InChIKey is NIIMPADCQGSAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5S2/c1-11-9-13(23(3,19)20)5-7-15(11)17(18)16-8-6-14(10-12(16)2)24(4,21)22/h5-10H,1-4H3.
What are the key properties of bis(2-methyl-4-methylsulfonylphenyl)methanone?
bis(2-methyl-4-methylsulfonylphenyl)methanone has a molecular weight of 366.46 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methyl-4-methylsulfonylphenyl)methanone is sourced from PubChem (CID 141299848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).