2-methylsulfonyl-1-(3-propan-2-yloxyphenyl)propan-1-ol

C13H20O4S — CID 115824076

IUPAC2-methylsulfonyl-1-(3-propan-2-yloxyphenyl)propan-1-ol
SMILESCC(C)Oc1cccc(C(O)C(C)S(C)(=O)=O)c1
InChIInChI=1S/C13H20O4S/c1-9(2)17-12-7-5-6-11(8-12)13(14)10(3)18(4,15)16/h5-10,13-14H,1-4H3
InChIKeyNCUPZYDXVQRZTA-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.94
Rot. Bonds5

About 2-methylsulfonyl-1-(3-propan-2-yloxyphenyl)propan-1-ol

2-methylsulfonyl-1-(3-propan-2-yloxyphenyl)propan-1-ol (PubChem CID 115824076) has the molecular formula C13H20O4S and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-methylsulfonyl-1-(3-propan-2-yloxyphenyl)propan-1-ol.

Molecular Properties

Compound Name2-methylsulfonyl-1-(3-propan-2-yloxyphenyl)propan-1-ol
PubChem CID115824076
Molecular FormulaC13H20O4S
Molecular Weight272.37 g/mol
Exact Mass272.11
IUPAC Name2-methylsulfonyl-1-(3-propan-2-yloxyphenyl)propan-1-ol
SMILESCC(C)Oc1cccc(C(O)C(C)S(C)(=O)=O)c1
InChIInChI=1S/C13H20O4S/c1-9(2)17-12-7-5-6-11(8-12)13(14)10(3)18(4,15)16/h5-10,13-14H,1-4H3
InChIKeyNCUPZYDXVQRZTA-UHFFFAOYSA-N
XLogP1.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-2-methylsulfonyl-1-(3-propan-2-yloxyphenyl)propan-1-amine
CID 105019058
3-methyl-1-(3-propan-2-yloxyphenyl)butane-1,2-diol
CID 103456619
(1S)-1-(3-propan-2-yloxyphenyl)ethanol
CID 75358098
2-amino-3-methyl-1-(3-propan-2-yloxyphenyl)butan-1-ol
CID 115347510
1-(3-chlorophenyl)-2-methylsulfonylpropan-1-ol
CID 102550104
methyl 2-[hydroxy-(3-propan-2-yloxyphenyl)methyl]-3-methylbutanoate
CID 62396964
2-(3-propan-2-yloxyphenyl)propanoic acid
CID 67024169
1-(3,4-dimethylphenyl)-2-methylsulfonylpropan-1-ol
CID 104521030
2-chloro-2-(3-propan-2-yloxyphenyl)acetamide
CID 62226246
(3-chlorophenyl)-(3-propan-2-yloxyphenyl)methanol
CID 63895368
2-amino-3-phenyl-1-(3-propan-2-yloxyphenyl)propan-1-ol
CID 62720778
2,2-difluoro-3-hydroxy-3-(3-propan-2-yloxyphenyl)propanoic acid
CID 62397851

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-1-(3-propan-2-yloxyphenyl)propan-1-ol?
The IUPAC name of 2-methylsulfonyl-1-(3-propan-2-yloxyphenyl)propan-1-ol (CID 115824076) is 2-methylsulfonyl-1-(3-propan-2-yloxyphenyl)propan-1-ol.
What is the SMILES notation for 2-methylsulfonyl-1-(3-propan-2-yloxyphenyl)propan-1-ol?
The canonical SMILES for 2-methylsulfonyl-1-(3-propan-2-yloxyphenyl)propan-1-ol is CC(C)Oc1cccc(C(O)C(C)S(C)(=O)=O)c1.
What is the InChIKey of 2-methylsulfonyl-1-(3-propan-2-yloxyphenyl)propan-1-ol?
The InChIKey is NCUPZYDXVQRZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4S/c1-9(2)17-12-7-5-6-11(8-12)13(14)10(3)18(4,15)16/h5-10,13-14H,1-4H3.
What are the key properties of 2-methylsulfonyl-1-(3-propan-2-yloxyphenyl)propan-1-ol?
2-methylsulfonyl-1-(3-propan-2-yloxyphenyl)propan-1-ol has a molecular weight of 272.37 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-1-(3-propan-2-yloxyphenyl)propan-1-ol is sourced from PubChem (CID 115824076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).