3-[2-(2-propan-2-ylsulfonylethoxy)phenyl]prop-2-yn-1-ol

C14H18O4S — CID 106728135

IUPAC3-[2-(2-propan-2-ylsulfonylethoxy)phenyl]prop-2-yn-1-ol
SMILESCC(C)S(=O)(=O)CCOc1ccccc1C#CCO
InChIInChI=1S/C14H18O4S/c1-12(2)19(16,17)11-10-18-14-8-4-3-6-13(14)7-5-9-15/h3-4,6,8,12,15H,9-11H2,1-2H3
InChIKeyLIDKASUCMVRFJM-UHFFFAOYSA-N
MW282.36 g/mol
LogP1.23
Rot. Bonds5

About 3-[2-(2-propan-2-ylsulfonylethoxy)phenyl]prop-2-yn-1-ol

3-[2-(2-propan-2-ylsulfonylethoxy)phenyl]prop-2-yn-1-ol (PubChem CID 106728135) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is 3-[2-(2-propan-2-ylsulfonylethoxy)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-(2-propan-2-ylsulfonylethoxy)phenyl]prop-2-yn-1-ol
PubChem CID106728135
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name3-[2-(2-propan-2-ylsulfonylethoxy)phenyl]prop-2-yn-1-ol
SMILESCC(C)S(=O)(=O)CCOc1ccccc1C#CCO
InChIInChI=1S/C14H18O4S/c1-12(2)19(16,17)11-10-18-14-8-4-3-6-13(14)7-5-9-15/h3-4,6,8,12,15H,9-11H2,1-2H3
InChIKeyLIDKASUCMVRFJM-UHFFFAOYSA-N
XLogP1.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-methoxypropoxy)phenyl]prop-2-yn-1-ol
CID 60925452
1-(3-chloroprop-1-ynyl)-2-(2-methylsulfonylethoxy)benzene
CID 54914523
2-(2-butan-2-ylsulfonylethoxy)benzonitrile
CID 64691004
3-[2-(3-phenoxypropoxy)phenyl]prop-2-yn-1-ol
CID 62936966
3-[2-(3-methylsulfonylpropoxy)phenyl]prop-2-yn-1-amine
CID 55161773
3-[2-(2-ethylsulfonylethoxy)-5-methylphenyl]prop-2-yn-1-ol
CID 54914350
3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-yn-1-ol
CID 82891901
3-[2-(2-pyridin-4-ylethoxy)phenyl]prop-2-yn-1-ol
CID 60890550
3-[2-(3-ethylsulfonylpropoxy)-5-fluorophenyl]prop-2-yn-1-ol
CID 65095366
3-[2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]prop-2-yn-1-ol
CID 114530828
5-chloro-2-(2-propan-2-ylsulfonylethoxy)aniline
CID 106721632
3-[2-[(6-methyl-2-pyridinyl)methoxy]phenyl]prop-2-yn-1-ol
CID 79261399

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-propan-2-ylsulfonylethoxy)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-(2-propan-2-ylsulfonylethoxy)phenyl]prop-2-yn-1-ol (CID 106728135) is 3-[2-(2-propan-2-ylsulfonylethoxy)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-(2-propan-2-ylsulfonylethoxy)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-(2-propan-2-ylsulfonylethoxy)phenyl]prop-2-yn-1-ol is CC(C)S(=O)(=O)CCOc1ccccc1C#CCO.
What is the InChIKey of 3-[2-(2-propan-2-ylsulfonylethoxy)phenyl]prop-2-yn-1-ol?
The InChIKey is LIDKASUCMVRFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-12(2)19(16,17)11-10-18-14-8-4-3-6-13(14)7-5-9-15/h3-4,6,8,12,15H,9-11H2,1-2H3.
What are the key properties of 3-[2-(2-propan-2-ylsulfonylethoxy)phenyl]prop-2-yn-1-ol?
3-[2-(2-propan-2-ylsulfonylethoxy)phenyl]prop-2-yn-1-ol has a molecular weight of 282.36 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-propan-2-ylsulfonylethoxy)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 106728135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).