2-methyl-4-(3-methylsulfonylpropoxy)phenol

C11H16O4S — CID 70926847

IUPAC2-methyl-4-(3-methylsulfonylpropoxy)phenol
SMILESCc1cc(OCCCS(C)(=O)=O)ccc1O
InChIInChI=1S/C11H16O4S/c1-9-8-10(4-5-11(9)12)15-6-3-7-16(2,13)14/h4-5,8,12H,3,6-7H2,1-2H3
InChIKeyBGPYLQSZVFYZOC-UHFFFAOYSA-N
MW244.31 g/mol
LogP1.51
Rot. Bonds5

About 2-methyl-4-(3-methylsulfonylpropoxy)phenol

2-methyl-4-(3-methylsulfonylpropoxy)phenol (PubChem CID 70926847) has the molecular formula C11H16O4S and a molecular weight of 244.31 g/mol. Its IUPAC name is 2-methyl-4-(3-methylsulfonylpropoxy)phenol.

Molecular Properties

Compound Name2-methyl-4-(3-methylsulfonylpropoxy)phenol
PubChem CID70926847
Molecular FormulaC11H16O4S
Molecular Weight244.31 g/mol
Exact Mass244.08
IUPAC Name2-methyl-4-(3-methylsulfonylpropoxy)phenol
SMILESCc1cc(OCCCS(C)(=O)=O)ccc1O
InChIInChI=1S/C11H16O4S/c1-9-8-10(4-5-11(9)12)15-6-3-7-16(2,13)14/h4-5,8,12H,3,6-7H2,1-2H3
InChIKeyBGPYLQSZVFYZOC-UHFFFAOYSA-N
XLogP1.51
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-bromo-2-methyl-4-(3-methylsulfonylpropoxy)benzene
CID 81301844
[2-methyl-4-(2-methylsulfonylethoxy)phenyl]boronic acid
CID 83140998
2-buta-1,3-dien-2-yl-1,3-dimethyl-5-(3-methylsulfonylpropoxy)benzene
CID 123584849
3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]aniline
CID 72695571
2-methylpropan-2-ol;4-(3-methylsulfonylpropoxy)tricyclo[6.3.1.02,7]dodeca-1(11),2(7),3,5,8(12),9-hexaene
CID 67129345
5-(3-ethylsulfonylpropoxy)-2-methylaniline
CID 114252472
(1S)-1-[3-(3-methylsulfonylpropoxy)phenyl]ethanol
CID 78933948
[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-methylphenyl]methanol
CID 58082934
(1S)-1-[4-(3-methylsulfonylpropoxy)phenyl]ethanamine
CID 55190084
2-[4-(3-methylsulfonylpropoxy)phenyl]ethanamine
CID 63190771
2-(4-bromo-3-methylphenoxy)ethanesulfonamide
CID 83135088
5-butoxy-2-methylphenol
CID 59445644

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-methylsulfonylpropoxy)phenol?
The IUPAC name of 2-methyl-4-(3-methylsulfonylpropoxy)phenol (CID 70926847) is 2-methyl-4-(3-methylsulfonylpropoxy)phenol.
What is the SMILES notation for 2-methyl-4-(3-methylsulfonylpropoxy)phenol?
The canonical SMILES for 2-methyl-4-(3-methylsulfonylpropoxy)phenol is Cc1cc(OCCCS(C)(=O)=O)ccc1O.
What is the InChIKey of 2-methyl-4-(3-methylsulfonylpropoxy)phenol?
The InChIKey is BGPYLQSZVFYZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4S/c1-9-8-10(4-5-11(9)12)15-6-3-7-16(2,13)14/h4-5,8,12H,3,6-7H2,1-2H3.
What are the key properties of 2-methyl-4-(3-methylsulfonylpropoxy)phenol?
2-methyl-4-(3-methylsulfonylpropoxy)phenol has a molecular weight of 244.31 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-methylsulfonylpropoxy)phenol is sourced from PubChem (CID 70926847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).