(2R,3R,4S)-4-(benzenesulfonylmethyl)-1-phenylmethoxyhex-5-ene-2,3-diol

C20H24O5S — CID 134844186

IUPAC(2R,3R,4S)-4-(benzenesulfonylmethyl)-1-phenylmethoxyhex-5-ene-2,3-diol
SMILESC=C[C@H](CS(=O)(=O)c1ccccc1)[C@@H](O)[C@H](O)COCc1ccccc1
InChIInChI=1S/C20H24O5S/c1-2-17(15-26(23,24)18-11-7-4-8-12-18)20(22)19(21)14-25-13-16-9-5-3-6-10-16/h2-12,17,19-22H,1,13-15H2/t17-,19-,20-/m1/s1
InChIKeyDSMAVMYVRIBXFQ-MISYRCLQSA-N
MW376.47 g/mol
LogP2.20
Rot. Bonds10

About (2R,3R,4S)-4-(benzenesulfonylmethyl)-1-phenylmethoxyhex-5-ene-2,3-diol

(2R,3R,4S)-4-(benzenesulfonylmethyl)-1-phenylmethoxyhex-5-ene-2,3-diol (PubChem CID 134844186) has the molecular formula C20H24O5S and a molecular weight of 376.47 g/mol. Its IUPAC name is (2R,3R,4S)-4-(benzenesulfonylmethyl)-1-phenylmethoxyhex-5-ene-2,3-diol.

Molecular Properties

Compound Name(2R,3R,4S)-4-(benzenesulfonylmethyl)-1-phenylmethoxyhex-5-ene-2,3-diol
PubChem CID134844186
Molecular FormulaC20H24O5S
Molecular Weight376.47 g/mol
Exact Mass376.13
IUPAC Name(2R,3R,4S)-4-(benzenesulfonylmethyl)-1-phenylmethoxyhex-5-ene-2,3-diol
SMILESC=C[C@H](CS(=O)(=O)c1ccccc1)[C@@H](O)[C@H](O)COCc1ccccc1
InChIInChI=1S/C20H24O5S/c1-2-17(15-26(23,24)18-11-7-4-8-12-18)20(22)19(21)14-25-13-16-9-5-3-6-10-16/h2-12,17,19-22H,1,13-15H2/t17-,19-,20-/m1/s1
InChIKeyDSMAVMYVRIBXFQ-MISYRCLQSA-N
XLogP2.20
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-Hydroxy-3-phenylmethoxypropyl)selanylbenzenesulfonamide
CID 145949974
5-Hydroxymethyl-2,3-bis-(4-methanesulfonylphenyl)tetrahydrofuran-3-ol
CID 44424016
(2R)-3-(Benzyloxy)-2-hydroxypropyl 4-methylbenzene-1-sulfonate
CID 13644871
Thiophene, tetrahydro-3,4-dibenzyloxy-, 1,1-dioxide, (Z)-
CID 3053243
Thiophene, tetrahydro-3,4-dibenzyloxy-, 1,1-dioxide, (E)-
CID 3053244
(1R)-3-(benzenesulfonyl)-1-[(2R,5R)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-1-ol
CID 44264640
(1R,2S)-1,3-dimethoxy-1-(4-methylsulfonylphenyl)propan-2-ol
CID 56665069
(1R,2S)-3-methoxy-1-(4-methylsulfonylphenyl)propane-1,2-diol
CID 56673170
(2S,3R)-3-methoxy-3-(4-methylsulfonylphenyl)propane-1,2-diol
CID 56676499
1-methyl-4-[(E)-3-phenylmethoxyprop-1-enyl]sulfonylbenzene
CID 101696273
(S)-1-Phenyl-2-(phenylsulfonyl)ethanol
CID 11184587
(1R)-2-(benzenesulfonyl)-1-phenylethanol
CID 12495322

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-(benzenesulfonylmethyl)-1-phenylmethoxyhex-5-ene-2,3-diol?
The IUPAC name of (2R,3R,4S)-4-(benzenesulfonylmethyl)-1-phenylmethoxyhex-5-ene-2,3-diol (CID 134844186) is (2R,3R,4S)-4-(benzenesulfonylmethyl)-1-phenylmethoxyhex-5-ene-2,3-diol.
What is the SMILES notation for (2R,3R,4S)-4-(benzenesulfonylmethyl)-1-phenylmethoxyhex-5-ene-2,3-diol?
The canonical SMILES for (2R,3R,4S)-4-(benzenesulfonylmethyl)-1-phenylmethoxyhex-5-ene-2,3-diol is C=C[C@H](CS(=O)(=O)c1ccccc1)[C@@H](O)[C@H](O)COCc1ccccc1.
What is the InChIKey of (2R,3R,4S)-4-(benzenesulfonylmethyl)-1-phenylmethoxyhex-5-ene-2,3-diol?
The InChIKey is DSMAVMYVRIBXFQ-MISYRCLQSA-N. The full InChI is InChI=1S/C20H24O5S/c1-2-17(15-26(23,24)18-11-7-4-8-12-18)20(22)19(21)14-25-13-16-9-5-3-6-10-16/h2-12,17,19-22H,1,13-15H2/t17-,19-,20-/m1/s1.
What are the key properties of (2R,3R,4S)-4-(benzenesulfonylmethyl)-1-phenylmethoxyhex-5-ene-2,3-diol?
(2R,3R,4S)-4-(benzenesulfonylmethyl)-1-phenylmethoxyhex-5-ene-2,3-diol has a molecular weight of 376.47 g/mol, XLogP of 2.20, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-4-(benzenesulfonylmethyl)-1-phenylmethoxyhex-5-ene-2,3-diol is sourced from PubChem (CID 134844186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).