3-[(2R)-2-(2-ethynylphenyl)propyl]sulfonylpropan-1-ol

C14H18O3S — CID 58218158

IUPAC3-[(2R)-2-(2-ethynylphenyl)propyl]sulfonylpropan-1-ol
SMILESC#Cc1ccccc1[C@@H](C)CS(=O)(=O)CCCO
InChIInChI=1S/C14H18O3S/c1-3-13-7-4-5-8-14(13)12(2)11-18(16,17)10-6-9-15/h1,4-5,7-8,12,15H,6,9-11H2,2H3/t12-/m0/s1
InChIKeySEYWSURMCHCMMW-LBPRGKRZSA-N
MW266.36 g/mol
LogP1.57
Rot. Bonds6

About 3-[(2R)-2-(2-ethynylphenyl)propyl]sulfonylpropan-1-ol

3-[(2R)-2-(2-ethynylphenyl)propyl]sulfonylpropan-1-ol (PubChem CID 58218158) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is 3-[(2R)-2-(2-ethynylphenyl)propyl]sulfonylpropan-1-ol.

Molecular Properties

Compound Name3-[(2R)-2-(2-ethynylphenyl)propyl]sulfonylpropan-1-ol
PubChem CID58218158
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name3-[(2R)-2-(2-ethynylphenyl)propyl]sulfonylpropan-1-ol
SMILESC#Cc1ccccc1[C@@H](C)CS(=O)(=O)CCCO
InChIInChI=1S/C14H18O3S/c1-3-13-7-4-5-8-14(13)12(2)11-18(16,17)10-6-9-15/h1,4-5,7-8,12,15H,6,9-11H2,2H3/t12-/m0/s1
InChIKeySEYWSURMCHCMMW-LBPRGKRZSA-N
XLogP1.57
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-(2-ethynylphenyl)propyl]sulfonylpropan-1-ol?
The IUPAC name of 3-[(2R)-2-(2-ethynylphenyl)propyl]sulfonylpropan-1-ol (CID 58218158) is 3-[(2R)-2-(2-ethynylphenyl)propyl]sulfonylpropan-1-ol.
What is the SMILES notation for 3-[(2R)-2-(2-ethynylphenyl)propyl]sulfonylpropan-1-ol?
The canonical SMILES for 3-[(2R)-2-(2-ethynylphenyl)propyl]sulfonylpropan-1-ol is C#Cc1ccccc1[C@@H](C)CS(=O)(=O)CCCO.
What is the InChIKey of 3-[(2R)-2-(2-ethynylphenyl)propyl]sulfonylpropan-1-ol?
The InChIKey is SEYWSURMCHCMMW-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18O3S/c1-3-13-7-4-5-8-14(13)12(2)11-18(16,17)10-6-9-15/h1,4-5,7-8,12,15H,6,9-11H2,2H3/t12-/m0/s1.
What are the key properties of 3-[(2R)-2-(2-ethynylphenyl)propyl]sulfonylpropan-1-ol?
3-[(2R)-2-(2-ethynylphenyl)propyl]sulfonylpropan-1-ol has a molecular weight of 266.36 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-(2-ethynylphenyl)propyl]sulfonylpropan-1-ol is sourced from PubChem (CID 58218158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).