(1S,2R)-2-(benzenesulfonylmethyl)-1-(4-methoxyphenyl)-2-methylbut-3-en-1-ol

C19H22O4S — CID 102177081

IUPAC(1S,2R)-2-(benzenesulfonylmethyl)-1-(4-methoxyphenyl)-2-methylbut-3-en-1-ol
SMILESC=C[C@@](C)(CS(=O)(=O)c1ccccc1)[C@@H](O)c1ccc(OC)cc1
InChIInChI=1S/C19H22O4S/c1-4-19(2,14-24(21,22)17-8-6-5-7-9-17)18(20)15-10-12-16(23-3)13-11-15/h4-13,18,20H,1,14H2,2-3H3/t18-,19-/m0/s1
InChIKeyYAMAEQZBCGDHJX-OALUTQOASA-N
MW346.45 g/mol
LogP3.39
Rot. Bonds7

About (1S,2R)-2-(benzenesulfonylmethyl)-1-(4-methoxyphenyl)-2-methylbut-3-en-1-ol

(1S,2R)-2-(benzenesulfonylmethyl)-1-(4-methoxyphenyl)-2-methylbut-3-en-1-ol (PubChem CID 102177081) has the molecular formula C19H22O4S and a molecular weight of 346.45 g/mol. Its IUPAC name is (1S,2R)-2-(benzenesulfonylmethyl)-1-(4-methoxyphenyl)-2-methylbut-3-en-1-ol.

Molecular Properties

Compound Name(1S,2R)-2-(benzenesulfonylmethyl)-1-(4-methoxyphenyl)-2-methylbut-3-en-1-ol
PubChem CID102177081
Molecular FormulaC19H22O4S
Molecular Weight346.45 g/mol
Exact Mass346.12
IUPAC Name(1S,2R)-2-(benzenesulfonylmethyl)-1-(4-methoxyphenyl)-2-methylbut-3-en-1-ol
SMILESC=C[C@@](C)(CS(=O)(=O)c1ccccc1)[C@@H](O)c1ccc(OC)cc1
InChIInChI=1S/C19H22O4S/c1-4-19(2,14-24(21,22)17-8-6-5-7-9-17)18(20)15-10-12-16(23-3)13-11-15/h4-13,18,20H,1,14H2,2-3H3/t18-,19-/m0/s1
InChIKeyYAMAEQZBCGDHJX-OALUTQOASA-N
XLogP3.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-1-(4-methoxyphenyl)-2-methylbut-3-en-1-ol?
The IUPAC name of (1S,2R)-2-(benzenesulfonylmethyl)-1-(4-methoxyphenyl)-2-methylbut-3-en-1-ol (CID 102177081) is (1S,2R)-2-(benzenesulfonylmethyl)-1-(4-methoxyphenyl)-2-methylbut-3-en-1-ol.
What is the SMILES notation for (1S,2R)-2-(benzenesulfonylmethyl)-1-(4-methoxyphenyl)-2-methylbut-3-en-1-ol?
The canonical SMILES for (1S,2R)-2-(benzenesulfonylmethyl)-1-(4-methoxyphenyl)-2-methylbut-3-en-1-ol is C=C[C@@](C)(CS(=O)(=O)c1ccccc1)[C@@H](O)c1ccc(OC)cc1.
What is the InChIKey of (1S,2R)-2-(benzenesulfonylmethyl)-1-(4-methoxyphenyl)-2-methylbut-3-en-1-ol?
The InChIKey is YAMAEQZBCGDHJX-OALUTQOASA-N. The full InChI is InChI=1S/C19H22O4S/c1-4-19(2,14-24(21,22)17-8-6-5-7-9-17)18(20)15-10-12-16(23-3)13-11-15/h4-13,18,20H,1,14H2,2-3H3/t18-,19-/m0/s1.
What are the key properties of (1S,2R)-2-(benzenesulfonylmethyl)-1-(4-methoxyphenyl)-2-methylbut-3-en-1-ol?
(1S,2R)-2-(benzenesulfonylmethyl)-1-(4-methoxyphenyl)-2-methylbut-3-en-1-ol has a molecular weight of 346.45 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-(benzenesulfonylmethyl)-1-(4-methoxyphenyl)-2-methylbut-3-en-1-ol is sourced from PubChem (CID 102177081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).