(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-(iodomethyl)-2-(phenylmethoxymethyl)oxolan-3-ol

C20H23IO5S — CID 134844358

IUPAC(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-(iodomethyl)-2-(phenylmethoxymethyl)oxolan-3-ol
SMILESO=S(=O)(C[C@@H]1[C@@H](O)[C@@H](COCc2ccccc2)O[C@@H]1CI)c1ccccc1
InChIInChI=1S/C20H23IO5S/c21-11-18-17(14-27(23,24)16-9-5-2-6-10-16)20(22)19(26-18)13-25-12-15-7-3-1-4-8-15/h1-10,17-20,22H,11-14H2/t17-,18+,19+,20+/m0/s1
InChIKeyKZKSSQSMKGBKSS-MTQWCTHYSA-N
MW502.37 g/mol
LogP2.86
Rot. Bonds8

About (2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-(iodomethyl)-2-(phenylmethoxymethyl)oxolan-3-ol

(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-(iodomethyl)-2-(phenylmethoxymethyl)oxolan-3-ol (PubChem CID 134844358) has the molecular formula C20H23IO5S and a molecular weight of 502.37 g/mol. Its IUPAC name is (2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-(iodomethyl)-2-(phenylmethoxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-(iodomethyl)-2-(phenylmethoxymethyl)oxolan-3-ol
PubChem CID134844358
Molecular FormulaC20H23IO5S
Molecular Weight502.37 g/mol
Exact Mass502.03
IUPAC Name(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-(iodomethyl)-2-(phenylmethoxymethyl)oxolan-3-ol
SMILESO=S(=O)(C[C@@H]1[C@@H](O)[C@@H](COCc2ccccc2)O[C@@H]1CI)c1ccccc1
InChIInChI=1S/C20H23IO5S/c21-11-18-17(14-27(23,24)16-9-5-2-6-10-16)20(22)19(26-18)13-25-12-15-7-3-1-4-8-15/h1-10,17-20,22H,11-14H2/t17-,18+,19+,20+/m0/s1
InChIKeyKZKSSQSMKGBKSS-MTQWCTHYSA-N
XLogP2.86
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.37
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-Hydroxymethyl-2,3-bis-(4-methanesulfonylphenyl)tetrahydrofuran-3-ol
CID 44424016
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
4-(Benzenesulfonyl)-4-fluoro-1-phenylmethoxyoctan-3-ol
CID 102270642
1-Phenylmethoxy-3-phenylsulfanylpropan-2-ol
CID 11300310
(2R)-1-(4-fluorophenyl)sulfonyl-2-methyl-3-phenylmethoxypropan-2-ol
CID 102152115
1-(4-Fluorophenyl)sulfonyl-2-methyl-3-phenylmethoxypropan-2-ol
CID 140086555
(5R)-3-fluoro-2-(4-methylphenyl)sulfonyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 173979836
Phenyl 3-O-benzyl-b-D-thioglucopyranoside
CID 10690030
[(2S,4S,5R)-4-(benzenesulfonyl)-5-phenyloxolan-2-yl]methanol
CID 11278576
[(2S,4R,5S)-4-(benzenesulfonyl)-5-phenyloxolan-2-yl]methanol
CID 11381571

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-(iodomethyl)-2-(phenylmethoxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-(iodomethyl)-2-(phenylmethoxymethyl)oxolan-3-ol (CID 134844358) is (2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-(iodomethyl)-2-(phenylmethoxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-(iodomethyl)-2-(phenylmethoxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-(iodomethyl)-2-(phenylmethoxymethyl)oxolan-3-ol is O=S(=O)(C[C@@H]1[C@@H](O)[C@@H](COCc2ccccc2)O[C@@H]1CI)c1ccccc1.
What is the InChIKey of (2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-(iodomethyl)-2-(phenylmethoxymethyl)oxolan-3-ol?
The InChIKey is KZKSSQSMKGBKSS-MTQWCTHYSA-N. The full InChI is InChI=1S/C20H23IO5S/c21-11-18-17(14-27(23,24)16-9-5-2-6-10-16)20(22)19(26-18)13-25-12-15-7-3-1-4-8-15/h1-10,17-20,22H,11-14H2/t17-,18+,19+,20+/m0/s1.
What are the key properties of (2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-(iodomethyl)-2-(phenylmethoxymethyl)oxolan-3-ol?
(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-(iodomethyl)-2-(phenylmethoxymethyl)oxolan-3-ol has a molecular weight of 502.37 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-(iodomethyl)-2-(phenylmethoxymethyl)oxolan-3-ol is sourced from PubChem (CID 134844358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).