[(2S,3R,4S)-4-[3-(hydroxymethyl)oxiren-2-yl]-1,3,4-tris(phenylmethoxy)butan-2-yl] chloromethanesulfonate

C29H31ClO8S — CID 23517227

IUPAC[(2S,3R,4S)-4-[3-(hydroxymethyl)oxiren-2-yl]-1,3,4-tris(phenylmethoxy)butan-2-yl] chloromethanesulfonate
SMILESO=S(=O)(CCl)O[C@@H](COCc1ccccc1)[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)C1=C(CO)O1
InChIInChI=1S/C29H31ClO8S/c30-21-39(32,33)38-26(20-34-17-22-10-4-1-5-11-22)27(35-18-23-12-6-2-7-13-23)29(28-25(16-31)37-28)36-19-24-14-8-3-9-15-24/h1-15,26-27,29,31H,16-21H2/t26-,27-,29-/m0/s1
InChIKeyXYYMVIGSPVGEFC-YCVJPRETSA-N
MW575.08 g/mol
LogP4.52
Rot. Bonds17

About [(2S,3R,4S)-4-[3-(hydroxymethyl)oxiren-2-yl]-1,3,4-tris(phenylmethoxy)butan-2-yl] chloromethanesulfonate

[(2S,3R,4S)-4-[3-(hydroxymethyl)oxiren-2-yl]-1,3,4-tris(phenylmethoxy)butan-2-yl] chloromethanesulfonate (PubChem CID 23517227) has the molecular formula C29H31ClO8S and a molecular weight of 575.08 g/mol. Its IUPAC name is [(2S,3R,4S)-4-[3-(hydroxymethyl)oxiren-2-yl]-1,3,4-tris(phenylmethoxy)butan-2-yl] chloromethanesulfonate.

Molecular Properties

Compound Name[(2S,3R,4S)-4-[3-(hydroxymethyl)oxiren-2-yl]-1,3,4-tris(phenylmethoxy)butan-2-yl] chloromethanesulfonate
PubChem CID23517227
Molecular FormulaC29H31ClO8S
Molecular Weight575.08 g/mol
Exact Mass574.14
IUPAC Name[(2S,3R,4S)-4-[3-(hydroxymethyl)oxiren-2-yl]-1,3,4-tris(phenylmethoxy)butan-2-yl] chloromethanesulfonate
SMILESO=S(=O)(CCl)O[C@@H](COCc1ccccc1)[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)C1=C(CO)O1
InChIInChI=1S/C29H31ClO8S/c30-21-39(32,33)38-26(20-34-17-22-10-4-1-5-11-22)27(35-18-23-12-6-2-7-13-23)29(28-25(16-31)37-28)36-19-24-14-8-3-9-15-24/h1-15,26-27,29,31H,16-21H2/t26-,27-,29-/m0/s1
InChIKeyXYYMVIGSPVGEFC-YCVJPRETSA-N
XLogP4.52
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.08
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(E,2R,3S,4R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hept-5-en-2-yl] chloromethanesulfonate
CID 11814431
[(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene
CID 99647470
(2R,3R,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexan-1-ol
CID 122226978
[(2S,3R,4S,5R)-2,3,4,6-tetrakis(phenylmethoxy)-5-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate
CID 10373193
[(2S,3R,4S)-5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate
CID 134830745
[(2R,3R,4S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] methanesulfonate
CID 102509147
[(2R,3R,4R)-5,5-bis(ethylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate
CID 71500094
(2R,3R,4R,5R)-1,3,4,6-tetrakis(phenylmethoxy)hexane-2,5-diol
CID 15673926
(2S,3R,4R,5S,6S,7S,8R,9S,10R,11R)-2,3,4,6,7,8,9,10,11,12-decakis(phenylmethoxy)dodecane-1,5-diol
CID 10653976
(2R,3S,4S,5R)-5-hydroxy-N-(2-hydroxyethyl)-2,3,4,6-tetrakis(phenylmethoxy)hexanamide
CID 25135652
(2S,3S,4R)-3,5-bis(phenylmethoxy)pentane-1,2,4-triol
CID 101350837
[(2S,3R,4S)-1,3,4,5-tetrakis(phenylmethoxy)pentan-2-yl] formate
CID 177394840

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-4-[3-(hydroxymethyl)oxiren-2-yl]-1,3,4-tris(phenylmethoxy)butan-2-yl] chloromethanesulfonate?
The IUPAC name of [(2S,3R,4S)-4-[3-(hydroxymethyl)oxiren-2-yl]-1,3,4-tris(phenylmethoxy)butan-2-yl] chloromethanesulfonate (CID 23517227) is [(2S,3R,4S)-4-[3-(hydroxymethyl)oxiren-2-yl]-1,3,4-tris(phenylmethoxy)butan-2-yl] chloromethanesulfonate.
What is the SMILES notation for [(2S,3R,4S)-4-[3-(hydroxymethyl)oxiren-2-yl]-1,3,4-tris(phenylmethoxy)butan-2-yl] chloromethanesulfonate?
The canonical SMILES for [(2S,3R,4S)-4-[3-(hydroxymethyl)oxiren-2-yl]-1,3,4-tris(phenylmethoxy)butan-2-yl] chloromethanesulfonate is O=S(=O)(CCl)O[C@@H](COCc1ccccc1)[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)C1=C(CO)O1.
What is the InChIKey of [(2S,3R,4S)-4-[3-(hydroxymethyl)oxiren-2-yl]-1,3,4-tris(phenylmethoxy)butan-2-yl] chloromethanesulfonate?
The InChIKey is XYYMVIGSPVGEFC-YCVJPRETSA-N. The full InChI is InChI=1S/C29H31ClO8S/c30-21-39(32,33)38-26(20-34-17-22-10-4-1-5-11-22)27(35-18-23-12-6-2-7-13-23)29(28-25(16-31)37-28)36-19-24-14-8-3-9-15-24/h1-15,26-27,29,31H,16-21H2/t26-,27-,29-/m0/s1.
What are the key properties of [(2S,3R,4S)-4-[3-(hydroxymethyl)oxiren-2-yl]-1,3,4-tris(phenylmethoxy)butan-2-yl] chloromethanesulfonate?
[(2S,3R,4S)-4-[3-(hydroxymethyl)oxiren-2-yl]-1,3,4-tris(phenylmethoxy)butan-2-yl] chloromethanesulfonate has a molecular weight of 575.08 g/mol, XLogP of 4.52, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-4-[3-(hydroxymethyl)oxiren-2-yl]-1,3,4-tris(phenylmethoxy)butan-2-yl] chloromethanesulfonate is sourced from PubChem (CID 23517227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).