[1-(2,5-dimethylphenyl)sulfonylcyclobutyl]methanol

C13H18O3S — CID 117037518

IUPAC[1-(2,5-dimethylphenyl)sulfonylcyclobutyl]methanol
SMILESCc1ccc(C)c(S(=O)(=O)C2(CO)CCC2)c1
InChIInChI=1S/C13H18O3S/c1-10-4-5-11(2)12(8-10)17(15,16)13(9-14)6-3-7-13/h4-5,8,14H,3,6-7,9H2,1-2H3
InChIKeyOMOPRKHSJLNRTJ-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.99
Rot. Bonds3

About [1-(2,5-dimethylphenyl)sulfonylcyclobutyl]methanol

[1-(2,5-dimethylphenyl)sulfonylcyclobutyl]methanol (PubChem CID 117037518) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is [1-(2,5-dimethylphenyl)sulfonylcyclobutyl]methanol.

Molecular Properties

Compound Name[1-(2,5-dimethylphenyl)sulfonylcyclobutyl]methanol
PubChem CID117037518
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name[1-(2,5-dimethylphenyl)sulfonylcyclobutyl]methanol
SMILESCc1ccc(C)c(S(=O)(=O)C2(CO)CCC2)c1
InChIInChI=1S/C13H18O3S/c1-10-4-5-11(2)12(8-10)17(15,16)13(9-14)6-3-7-13/h4-5,8,14H,3,6-7,9H2,1-2H3
InChIKeyOMOPRKHSJLNRTJ-UHFFFAOYSA-N
XLogP1.99
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dimethylphenyl)sulfonylcyclobutane-1-carbonitrile
CID 43519420
N-[1-(hydroxymethyl)cyclopropyl]-2,5-dimethylbenzenesulfonamide
CID 115902945
N-(2-aminoethyl)-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide;hydrochloride
CID 119382972
[1-(3-methylphenyl)sulfonylcyclopropyl]methanol
CID 115035637
1-(2,5-dimethylphenyl)sulfonyl-N-[(4-methylphenyl)methyl]cyclopentane-1-carboxamide
CID 46586522
[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]-piperidin-1-ylmethanone
CID 56807459
N-[(1-aminocyclohexyl)methyl]-2,5-dimethylbenzenesulfonamide
CID 43598135
2,5-dimethylbenzenesulfonic acid;ethane
CID 144520700
2,5-dimethylbenzenesulfonic acid;methane
CID 160542047
2,5-dimethylbenzenesulfonic acid;hydrochloride
CID 174425760
[4-(1-aminoethyl)piperidin-1-yl]-[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]methanone
CID 119517880
2-[1-(2,5-dimethylphenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid
CID 102657783

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dimethylphenyl)sulfonylcyclobutyl]methanol?
The IUPAC name of [1-(2,5-dimethylphenyl)sulfonylcyclobutyl]methanol (CID 117037518) is [1-(2,5-dimethylphenyl)sulfonylcyclobutyl]methanol.
What is the SMILES notation for [1-(2,5-dimethylphenyl)sulfonylcyclobutyl]methanol?
The canonical SMILES for [1-(2,5-dimethylphenyl)sulfonylcyclobutyl]methanol is Cc1ccc(C)c(S(=O)(=O)C2(CO)CCC2)c1.
What is the InChIKey of [1-(2,5-dimethylphenyl)sulfonylcyclobutyl]methanol?
The InChIKey is OMOPRKHSJLNRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-10-4-5-11(2)12(8-10)17(15,16)13(9-14)6-3-7-13/h4-5,8,14H,3,6-7,9H2,1-2H3.
What are the key properties of [1-(2,5-dimethylphenyl)sulfonylcyclobutyl]methanol?
[1-(2,5-dimethylphenyl)sulfonylcyclobutyl]methanol has a molecular weight of 254.35 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dimethylphenyl)sulfonylcyclobutyl]methanol is sourced from PubChem (CID 117037518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).