(1S,2R)-2-(benzenesulfonylmethyl)-2-methyl-1-phenylbut-3-en-1-ol

C18H20O3S — CID 102177079

IUPAC(1S,2R)-2-(benzenesulfonylmethyl)-2-methyl-1-phenylbut-3-en-1-ol
SMILESC=C[C@@](C)(CS(=O)(=O)c1ccccc1)[C@@H](O)c1ccccc1
InChIInChI=1S/C18H20O3S/c1-3-18(2,17(19)15-10-6-4-7-11-15)14-22(20,21)16-12-8-5-9-13-16/h3-13,17,19H,1,14H2,2H3/t17-,18-/m0/s1
InChIKeyHVXQQJHYJUEJSX-ROUUACIJSA-N
MW316.42 g/mol
LogP3.39
Rot. Bonds6

About (1S,2R)-2-(benzenesulfonylmethyl)-2-methyl-1-phenylbut-3-en-1-ol

(1S,2R)-2-(benzenesulfonylmethyl)-2-methyl-1-phenylbut-3-en-1-ol (PubChem CID 102177079) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is (1S,2R)-2-(benzenesulfonylmethyl)-2-methyl-1-phenylbut-3-en-1-ol.

Molecular Properties

Compound Name(1S,2R)-2-(benzenesulfonylmethyl)-2-methyl-1-phenylbut-3-en-1-ol
PubChem CID102177079
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Name(1S,2R)-2-(benzenesulfonylmethyl)-2-methyl-1-phenylbut-3-en-1-ol
SMILESC=C[C@@](C)(CS(=O)(=O)c1ccccc1)[C@@H](O)c1ccccc1
InChIInChI=1S/C18H20O3S/c1-3-18(2,17(19)15-10-6-4-7-11-15)14-22(20,21)16-12-8-5-9-13-16/h3-13,17,19H,1,14H2,2H3/t17-,18-/m0/s1
InChIKeyHVXQQJHYJUEJSX-ROUUACIJSA-N
XLogP3.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 53.39
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,2R)-2-(benzenesulfonylmethyl)-2-methyl-1-phenylbut-3-en-1-ol?
The IUPAC name of (1S,2R)-2-(benzenesulfonylmethyl)-2-methyl-1-phenylbut-3-en-1-ol (CID 102177079) is (1S,2R)-2-(benzenesulfonylmethyl)-2-methyl-1-phenylbut-3-en-1-ol.
What is the SMILES notation for (1S,2R)-2-(benzenesulfonylmethyl)-2-methyl-1-phenylbut-3-en-1-ol?
The canonical SMILES for (1S,2R)-2-(benzenesulfonylmethyl)-2-methyl-1-phenylbut-3-en-1-ol is C=C[C@@](C)(CS(=O)(=O)c1ccccc1)[C@@H](O)c1ccccc1.
What is the InChIKey of (1S,2R)-2-(benzenesulfonylmethyl)-2-methyl-1-phenylbut-3-en-1-ol?
The InChIKey is HVXQQJHYJUEJSX-ROUUACIJSA-N. The full InChI is InChI=1S/C18H20O3S/c1-3-18(2,17(19)15-10-6-4-7-11-15)14-22(20,21)16-12-8-5-9-13-16/h3-13,17,19H,1,14H2,2H3/t17-,18-/m0/s1.
What are the key properties of (1S,2R)-2-(benzenesulfonylmethyl)-2-methyl-1-phenylbut-3-en-1-ol?
(1S,2R)-2-(benzenesulfonylmethyl)-2-methyl-1-phenylbut-3-en-1-ol has a molecular weight of 316.42 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-(benzenesulfonylmethyl)-2-methyl-1-phenylbut-3-en-1-ol is sourced from PubChem (CID 102177079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).