1-(4-methylsulfonylphenyl)pent-4-yn-1-ol

C12H14O3S — CID 115799453

IUPAC1-(4-methylsulfonylphenyl)pent-4-yn-1-ol
SMILESC#CCCC(O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H14O3S/c1-3-4-5-12(13)10-6-8-11(9-7-10)16(2,14)15/h1,6-9,12-13H,4-5H2,2H3
InChIKeyMGGQCUHPEVRUCQ-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.54
Rot. Bonds4

About 1-(4-methylsulfonylphenyl)pent-4-yn-1-ol

1-(4-methylsulfonylphenyl)pent-4-yn-1-ol (PubChem CID 115799453) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is 1-(4-methylsulfonylphenyl)pent-4-yn-1-ol.

Molecular Properties

Compound Name1-(4-methylsulfonylphenyl)pent-4-yn-1-ol
PubChem CID115799453
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name1-(4-methylsulfonylphenyl)pent-4-yn-1-ol
SMILESC#CCCC(O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H14O3S/c1-3-4-5-12(13)10-6-8-11(9-7-10)16(2,14)15/h1,6-9,12-13H,4-5H2,2H3
InChIKeyMGGQCUHPEVRUCQ-UHFFFAOYSA-N
XLogP1.54
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylsulfonylphenyl)heptan-1-ol
CID 115783500
2-bromo-1-(4-methylsulfonylphenyl)ethanol
CID 13337385
(1S)-1-phenylpent-4-yn-1-ol
CID 174532036
1-(4-methylsulfonylphenyl)-3-phenylpropan-1-ol
CID 114979015
2-(hex-1-yn-3-ylamino)-1-(4-methylsulfonylphenyl)ethanol
CID 106230076
3-(2-aminoethylamino)-1-(4-methylsulfonylphenyl)propan-1-ol
CID 69313503
1-(4-methylsulfonylphenyl)-2-phenylethanol
CID 19073233
1-(4-methylsulfonylphenyl)-3-piperazin-1-ylpropan-1-ol
CID 82265087
2-(3,5-dimethylphenyl)-1-(4-methylsulfonylphenyl)ethanol
CID 114980373
2-[ethyl(methyl)amino]-1-(4-methylsulfonylphenyl)ethanol
CID 110899571
ethane;(1S)-1-(4-methylsulfonylphenyl)ethanol
CID 143418064
amino-(4-methylsulfonylphenyl)methanol
CID 116939660

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylphenyl)pent-4-yn-1-ol?
The IUPAC name of 1-(4-methylsulfonylphenyl)pent-4-yn-1-ol (CID 115799453) is 1-(4-methylsulfonylphenyl)pent-4-yn-1-ol.
What is the SMILES notation for 1-(4-methylsulfonylphenyl)pent-4-yn-1-ol?
The canonical SMILES for 1-(4-methylsulfonylphenyl)pent-4-yn-1-ol is C#CCCC(O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-(4-methylsulfonylphenyl)pent-4-yn-1-ol?
The InChIKey is MGGQCUHPEVRUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-3-4-5-12(13)10-6-8-11(9-7-10)16(2,14)15/h1,6-9,12-13H,4-5H2,2H3.
What are the key properties of 1-(4-methylsulfonylphenyl)pent-4-yn-1-ol?
1-(4-methylsulfonylphenyl)pent-4-yn-1-ol has a molecular weight of 238.31 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylphenyl)pent-4-yn-1-ol is sourced from PubChem (CID 115799453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).