(1S)-1-(4-methylsulfonylphenyl)prop-2-en-1-ol

C10H12O3S — CID 56676498

IUPAC(1S)-1-(4-methylsulfonylphenyl)prop-2-en-1-ol
SMILESC=C[C@H](O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C10H12O3S/c1-3-10(11)8-4-6-9(7-5-8)14(2,12)13/h3-7,10-11H,1H2,2H3/t10-/m0/s1
InChIKeyNKGKSQYGRPVLOT-JTQLQIEISA-N
MW212.27 g/mol
LogP1.31
Rot. Bonds3

About (1S)-1-(4-methylsulfonylphenyl)prop-2-en-1-ol

(1S)-1-(4-methylsulfonylphenyl)prop-2-en-1-ol (PubChem CID 56676498) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is (1S)-1-(4-methylsulfonylphenyl)prop-2-en-1-ol.

Molecular Properties

Compound Name(1S)-1-(4-methylsulfonylphenyl)prop-2-en-1-ol
PubChem CID56676498
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Name(1S)-1-(4-methylsulfonylphenyl)prop-2-en-1-ol
SMILESC=C[C@H](O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C10H12O3S/c1-3-10(11)8-4-6-9(7-5-8)14(2,12)13/h3-7,10-11H,1H2,2H3/t10-/m0/s1
InChIKeyNKGKSQYGRPVLOT-JTQLQIEISA-N
XLogP1.31
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-methylsulfonylphenyl)prop-2-en-1-ol?
The IUPAC name of (1S)-1-(4-methylsulfonylphenyl)prop-2-en-1-ol (CID 56676498) is (1S)-1-(4-methylsulfonylphenyl)prop-2-en-1-ol.
What is the SMILES notation for (1S)-1-(4-methylsulfonylphenyl)prop-2-en-1-ol?
The canonical SMILES for (1S)-1-(4-methylsulfonylphenyl)prop-2-en-1-ol is C=C[C@H](O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (1S)-1-(4-methylsulfonylphenyl)prop-2-en-1-ol?
The InChIKey is NKGKSQYGRPVLOT-JTQLQIEISA-N. The full InChI is InChI=1S/C10H12O3S/c1-3-10(11)8-4-6-9(7-5-8)14(2,12)13/h3-7,10-11H,1H2,2H3/t10-/m0/s1.
What are the key properties of (1S)-1-(4-methylsulfonylphenyl)prop-2-en-1-ol?
(1S)-1-(4-methylsulfonylphenyl)prop-2-en-1-ol has a molecular weight of 212.27 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-methylsulfonylphenyl)prop-2-en-1-ol is sourced from PubChem (CID 56676498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).