(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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Related Compounds

1-[3-(benzenesulfonyl)prop-1-enyl]-4-methoxybenzene
CID 74601306
3-(benzenesulfonyl)-2-(4-methoxyphenyl)-2-methyl-N-phenylpropanamide
CID 132558243
(1R,2S)-2-(4-methoxyphenyl)-1-phenylbut-3-en-1-ol
CID 134903492
1-[benzenesulfonyl(phenyl)methyl]-4-methoxybenzene
CID 101481324
(2S,3R)-4,4-bis(benzenesulfonyl)-3-(4-methoxyphenyl)-2-methylbutan-1-ol
CID 102028108
1-[2-(benzenesulfonyl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
CID 111641159
[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-(4-methoxyphenyl)methanol
CID 10916853
2-(benzenesulfinyl)-2,2-difluoro-1-(4-methoxyphenyl)ethanol
CID 11638185
2-methoxy-1-(4-methoxyphenyl)-2-methylpropan-1-ol
CID 12658876
(2R)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanoic acid
CID 28753247
[4-[1-(4-methoxyphenyl)but-3-enyl]phenyl] 2,2-dimethylpropanoate
CID 12965724
N-[(2S)-2-hydroxypropyl]-4-methoxy-N-phenylbenzenesulfonamide
CID 94818649

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).