1-(2,5-dimethylphenyl)sulfonyl-3,3-dimethylbutan-2-one

C14H20O3S — CID 64643299

IUPAC1-(2,5-dimethylphenyl)sulfonyl-3,3-dimethylbutan-2-one
SMILESCc1ccc(C)c(S(=O)(=O)CC(=O)C(C)(C)C)c1
InChIInChI=1S/C14H20O3S/c1-10-6-7-11(2)12(8-10)18(16,17)9-13(15)14(3,4)5/h6-8H,9H2,1-5H3
InChIKeyBCGJNCIHFVTQLM-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.69
Rot. Bonds3

About 1-(2,5-dimethylphenyl)sulfonyl-3,3-dimethylbutan-2-one

1-(2,5-dimethylphenyl)sulfonyl-3,3-dimethylbutan-2-one (PubChem CID 64643299) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)sulfonyl-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)sulfonyl-3,3-dimethylbutan-2-one
PubChem CID64643299
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name1-(2,5-dimethylphenyl)sulfonyl-3,3-dimethylbutan-2-one
SMILESCc1ccc(C)c(S(=O)(=O)CC(=O)C(C)(C)C)c1
InChIInChI=1S/C14H20O3S/c1-10-6-7-11(2)12(8-10)18(16,17)9-13(15)14(3,4)5/h6-8H,9H2,1-5H3
InChIKeyBCGJNCIHFVTQLM-UHFFFAOYSA-N
XLogP2.69
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,5-dimethylphenyl)sulfonyl-2,2-dimethylpropan-1-ol
CID 116853098
1-(2,5-dimethylphenyl)sulfonyl-3,3-dimethylbutan-2-amine
CID 64640442
3-(carboxymethylsulfonyl)-4-methylbenzoic acid
CID 82365764
2-amino-3-(2,5-dimethylphenyl)sulfonylpropanoic acid
CID 65442837
5-(2,5-dimethylphenyl)sulfonylpentan-1-ol
CID 111104889
2,5-dimethylbenzenesulfonic acid;hydrochloride
CID 174425760
2,5-dimethylbenzenesulfonic acid;methane
CID 160542047
2,5-dimethylbenzenesulfonic acid;ethane
CID 144520700
3-(2,5-dimethylphenyl)sulfonyl-1-phenylpropan-1-one
CID 116694859
N-[(2,5-dimethylphenyl)sulfonylmethyl]ethanamine
CID 117036341
2-[(2,5-dimethylphenyl)sulfonylamino]acetamide
CID 9189431
1,3-bis[(2,5-dimethylphenyl)sulfonyl]urea
CID 134090359

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)sulfonyl-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(2,5-dimethylphenyl)sulfonyl-3,3-dimethylbutan-2-one (CID 64643299) is 1-(2,5-dimethylphenyl)sulfonyl-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(2,5-dimethylphenyl)sulfonyl-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(2,5-dimethylphenyl)sulfonyl-3,3-dimethylbutan-2-one is Cc1ccc(C)c(S(=O)(=O)CC(=O)C(C)(C)C)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)sulfonyl-3,3-dimethylbutan-2-one?
The InChIKey is BCGJNCIHFVTQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-10-6-7-11(2)12(8-10)18(16,17)9-13(15)14(3,4)5/h6-8H,9H2,1-5H3.
What are the key properties of 1-(2,5-dimethylphenyl)sulfonyl-3,3-dimethylbutan-2-one?
1-(2,5-dimethylphenyl)sulfonyl-3,3-dimethylbutan-2-one has a molecular weight of 268.38 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)sulfonyl-3,3-dimethylbutan-2-one is sourced from PubChem (CID 64643299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).