[(3R,4S,5S)-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)hexyl] methanesulfonate

C22H30O8S2 — CID 11842784

IUPAC[(3R,4S,5S)-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)hexyl] methanesulfonate
SMILESC[C@H](OS(C)(=O)=O)[C@@H](OCc1ccccc1)[C@@H](CCOS(C)(=O)=O)OCc1ccccc1
InChIInChI=1S/C22H30O8S2/c1-18(30-32(3,25)26)22(28-17-20-12-8-5-9-13-20)21(14-15-29-31(2,23)24)27-16-19-10-6-4-7-11-19/h4-13,18,21-22H,14-17H2,1-3H3/t18-,21+,22+/m0/s1
InChIKeyVMRZUQBMFXRRPT-VLCRHTCISA-N
MW486.61 g/mol
LogP2.89
Rot. Bonds14

About [(3R,4S,5S)-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)hexyl] methanesulfonate

[(3R,4S,5S)-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)hexyl] methanesulfonate (PubChem CID 11842784) has the molecular formula C22H30O8S2 and a molecular weight of 486.61 g/mol. Its IUPAC name is [(3R,4S,5S)-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)hexyl] methanesulfonate.

Molecular Properties

Compound Name[(3R,4S,5S)-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)hexyl] methanesulfonate
PubChem CID11842784
Molecular FormulaC22H30O8S2
Molecular Weight486.61 g/mol
Exact Mass486.14
IUPAC Name[(3R,4S,5S)-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)hexyl] methanesulfonate
SMILESC[C@H](OS(C)(=O)=O)[C@@H](OCc1ccccc1)[C@@H](CCOS(C)(=O)=O)OCc1ccccc1
InChIInChI=1S/C22H30O8S2/c1-18(30-32(3,25)26)22(28-17-20-12-8-5-9-13-20)21(14-15-29-31(2,23)24)27-16-19-10-6-4-7-11-19/h4-13,18,21-22H,14-17H2,1-3H3/t18-,21+,22+/m0/s1
InChIKeyVMRZUQBMFXRRPT-VLCRHTCISA-N
XLogP2.89
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4S)-5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate
CID 134830745
[(3R)-3-(methylsulfonyloxymethyl)-4-phenylmethoxybutyl] methanesulfonate
CID 10690263
2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 118796291
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 162089156
3,4-diphenylbutyl methanesulfonate
CID 10063639
benzyl methanesulfonate;formaldehyde
CID 175233269
[(1R)-2,2,2-trifluoro-1-phenylmethoxyethyl] methanesulfonate
CID 15970770
[(2R,3R,4R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4-tris(phenylmethoxy)hexan-2-yl] methanesulfonate
CID 25209944
[(2R,3S,4R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4-tris(phenylmethoxy)hexan-2-yl] methanesulfonate
CID 25207922
[(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)-4-(methylsulfonyloxymethyl)-2,3-bis(phenylmethoxy)pent-4-enyl] methanesulfonate
CID 134840013

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S)-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)hexyl] methanesulfonate?
The IUPAC name of [(3R,4S,5S)-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)hexyl] methanesulfonate (CID 11842784) is [(3R,4S,5S)-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)hexyl] methanesulfonate.
What is the SMILES notation for [(3R,4S,5S)-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)hexyl] methanesulfonate?
The canonical SMILES for [(3R,4S,5S)-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)hexyl] methanesulfonate is C[C@H](OS(C)(=O)=O)[C@@H](OCc1ccccc1)[C@@H](CCOS(C)(=O)=O)OCc1ccccc1.
What is the InChIKey of [(3R,4S,5S)-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)hexyl] methanesulfonate?
The InChIKey is VMRZUQBMFXRRPT-VLCRHTCISA-N. The full InChI is InChI=1S/C22H30O8S2/c1-18(30-32(3,25)26)22(28-17-20-12-8-5-9-13-20)21(14-15-29-31(2,23)24)27-16-19-10-6-4-7-11-19/h4-13,18,21-22H,14-17H2,1-3H3/t18-,21+,22+/m0/s1.
What are the key properties of [(3R,4S,5S)-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)hexyl] methanesulfonate?
[(3R,4S,5S)-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)hexyl] methanesulfonate has a molecular weight of 486.61 g/mol, XLogP of 2.89, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S)-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)hexyl] methanesulfonate is sourced from PubChem (CID 11842784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).