ethane;1-methylsulfonylbutane;[3-(2,4,6-trimethylphenyl)phenyl]methanol

C27H48O3S — CID 144566107

IUPACethane;1-methylsulfonylbutane;[3-(2,4,6-trimethylphenyl)phenyl]methanol
SMILESCC.CC.CC.CCCCS(C)(=O)=O.Cc1cc(C)c(-c2cccc(CO)c2)c(C)c1
InChIInChI=1S/C16H18O.C5H12O2S.3C2H6/c1-11-7-12(2)16(13(3)8-11)15-6-4-5-14(9-15)10-17;1-3-4-5-8(2,6)7;3*1-2/h4-9,17H,10H2,1-3H3;3-5H2,1-2H3;3*1-2H3
InChIKeyLYTNTNSKFWUCHO-UHFFFAOYSA-N
MW452.75 g/mol
LogP7.68
Rot. Bonds5

About ethane;1-methylsulfonylbutane;[3-(2,4,6-trimethylphenyl)phenyl]methanol

ethane;1-methylsulfonylbutane;[3-(2,4,6-trimethylphenyl)phenyl]methanol (PubChem CID 144566107) has the molecular formula C27H48O3S and a molecular weight of 452.75 g/mol. Its IUPAC name is ethane;1-methylsulfonylbutane;[3-(2,4,6-trimethylphenyl)phenyl]methanol.

Molecular Properties

Compound Nameethane;1-methylsulfonylbutane;[3-(2,4,6-trimethylphenyl)phenyl]methanol
PubChem CID144566107
Molecular FormulaC27H48O3S
Molecular Weight452.75 g/mol
Exact Mass452.33
IUPAC Nameethane;1-methylsulfonylbutane;[3-(2,4,6-trimethylphenyl)phenyl]methanol
SMILESCC.CC.CC.CCCCS(C)(=O)=O.Cc1cc(C)c(-c2cccc(CO)c2)c(C)c1
InChIInChI=1S/C16H18O.C5H12O2S.3C2H6/c1-11-7-12(2)16(13(3)8-11)15-6-4-5-14(9-15)10-17;1-3-4-5-8(2,6)7;3*1-2/h4-9,17H,10H2,1-3H3;3-5H2,1-2H3;3*1-2H3
InChIKeyLYTNTNSKFWUCHO-UHFFFAOYSA-N
XLogP7.68
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.75
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[3-(hydroxymethyl)phenyl]-3-methyl-5-(3-methylsulfonylpropoxy)phenyl]methyl acetate
CID 59342573
1-[4-[3-(hydroxymethyl)phenyl]-3,5-dimethylphenyl]-3-(4-methylsulfonylphenyl)imidazolidin-2-one
CID 141378032
N-[[3-(2,4,6-trimethylphenyl)phenyl]methyl]propan-1-amine
CID 63424520
3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]aniline
CID 72695571
3-butyl-2-[3-(hydroxymethyl)phenyl]cyclopent-2-en-1-one
CID 66879208
[3-(4-propylphenyl)phenyl]methanol
CID 1393732
4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 72549655
3-[(1S)-5-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]prop-1-en-2-ol
CID 129156077
2-[3-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid
CID 71696726
6-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-5-fluoro-1-benzofuran
CID 141318546
[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-methylphenyl]methanol
CID 58082934
[3-[(3-ethylsulfonylpropylamino)methyl]phenyl]methanol
CID 107230636

Frequently Asked Questions

What is the IUPAC name of ethane;1-methylsulfonylbutane;[3-(2,4,6-trimethylphenyl)phenyl]methanol?
The IUPAC name of ethane;1-methylsulfonylbutane;[3-(2,4,6-trimethylphenyl)phenyl]methanol (CID 144566107) is ethane;1-methylsulfonylbutane;[3-(2,4,6-trimethylphenyl)phenyl]methanol.
What is the SMILES notation for ethane;1-methylsulfonylbutane;[3-(2,4,6-trimethylphenyl)phenyl]methanol?
The canonical SMILES for ethane;1-methylsulfonylbutane;[3-(2,4,6-trimethylphenyl)phenyl]methanol is CC.CC.CC.CCCCS(C)(=O)=O.Cc1cc(C)c(-c2cccc(CO)c2)c(C)c1.
What is the InChIKey of ethane;1-methylsulfonylbutane;[3-(2,4,6-trimethylphenyl)phenyl]methanol?
The InChIKey is LYTNTNSKFWUCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O.C5H12O2S.3C2H6/c1-11-7-12(2)16(13(3)8-11)15-6-4-5-14(9-15)10-17;1-3-4-5-8(2,6)7;3*1-2/h4-9,17H,10H2,1-3H3;3-5H2,1-2H3;3*1-2H3.
What are the key properties of ethane;1-methylsulfonylbutane;[3-(2,4,6-trimethylphenyl)phenyl]methanol?
ethane;1-methylsulfonylbutane;[3-(2,4,6-trimethylphenyl)phenyl]methanol has a molecular weight of 452.75 g/mol, XLogP of 7.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methylsulfonylbutane;[3-(2,4,6-trimethylphenyl)phenyl]methanol is sourced from PubChem (CID 144566107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).