1-(4,5-dimethyl-2-methylsulfonylphenyl)ethanol

C11H16O3S — CID 117329200

IUPAC1-(4,5-dimethyl-2-methylsulfonylphenyl)ethanol
SMILESCc1cc(C(C)O)c(S(C)(=O)=O)cc1C
InChIInChI=1S/C11H16O3S/c1-7-5-10(9(3)12)11(6-8(7)2)15(4,13)14/h5-6,9,12H,1-4H3
InChIKeyRFDQSPCKJGQFOR-UHFFFAOYSA-N
MW228.31 g/mol
LogP1.76
Rot. Bonds2

About 1-(4,5-dimethyl-2-methylsulfonylphenyl)ethanol

1-(4,5-dimethyl-2-methylsulfonylphenyl)ethanol (PubChem CID 117329200) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is 1-(4,5-dimethyl-2-methylsulfonylphenyl)ethanol.

Molecular Properties

Compound Name1-(4,5-dimethyl-2-methylsulfonylphenyl)ethanol
PubChem CID117329200
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Name1-(4,5-dimethyl-2-methylsulfonylphenyl)ethanol
SMILESCc1cc(C(C)O)c(S(C)(=O)=O)cc1C
InChIInChI=1S/C11H16O3S/c1-7-5-10(9(3)12)11(6-8(7)2)15(4,13)14/h5-6,9,12H,1-4H3
InChIKeyRFDQSPCKJGQFOR-UHFFFAOYSA-N
XLogP1.76
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-2-(4,5-dimethyl-2-methylsulfonylphenyl)ethanol
CID 117360588
3-amino-3-(4,5-dimethyl-2-methylsulfonylphenyl)propanoic acid
CID 117431226
2-hydroxy-2-(5-methoxy-4-methyl-2-methylsulfonylphenyl)acetic acid
CID 117438166
1-chloro-4,5-dimethyl-2-methylsulfonylbenzene
CID 22101507
1,5-dimethyl-2-methylsulfonyl-4-propan-2-ylbenzene
CID 123989601
1-(2,5-dimethoxy-3-methylsulfonylphenyl)ethanol
CID 117404933
2-(4,5-dimethyl-2-methylsulfonylphenyl)acetic acid
CID 117357836
2-(1-hydroxyethyl)-5-methylbenzenesulfonic acid
CID 141431944
(1R)-1-(4-methoxy-2,5-dimethylphenyl)ethanol
CID 93182220
1-(2,4-dimethoxy-5-methylphenyl)ethanol
CID 84666953
2-amino-1-(4,5-dimethoxy-2-methylsulfonylphenyl)ethanol
CID 117440336
2-methyl-N-methylidene-4,5-bis(methylsulfonyl)benzamide
CID 141017761

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethyl-2-methylsulfonylphenyl)ethanol?
The IUPAC name of 1-(4,5-dimethyl-2-methylsulfonylphenyl)ethanol (CID 117329200) is 1-(4,5-dimethyl-2-methylsulfonylphenyl)ethanol.
What is the SMILES notation for 1-(4,5-dimethyl-2-methylsulfonylphenyl)ethanol?
The canonical SMILES for 1-(4,5-dimethyl-2-methylsulfonylphenyl)ethanol is Cc1cc(C(C)O)c(S(C)(=O)=O)cc1C.
What is the InChIKey of 1-(4,5-dimethyl-2-methylsulfonylphenyl)ethanol?
The InChIKey is RFDQSPCKJGQFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S/c1-7-5-10(9(3)12)11(6-8(7)2)15(4,13)14/h5-6,9,12H,1-4H3.
What are the key properties of 1-(4,5-dimethyl-2-methylsulfonylphenyl)ethanol?
1-(4,5-dimethyl-2-methylsulfonylphenyl)ethanol has a molecular weight of 228.31 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethyl-2-methylsulfonylphenyl)ethanol is sourced from PubChem (CID 117329200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).