[(2R,3R,4R)-5,5-bis(ethylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate

C31H40O6S3 — CID 71500094

IUPAC[(2R,3R,4R)-5,5-bis(ethylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate
SMILESCCSC(SCC)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C31H40O6S3/c1-4-38-31(39-5-2)30(36-23-27-19-13-8-14-20-27)29(35-22-26-17-11-7-12-18-26)28(37-40(3,32)33)24-34-21-25-15-9-6-10-16-25/h6-20,28-31H,4-5,21-24H2,1-3H3/t28-,29+,30-/m1/s1
InChIKeyHNVQJKDAPQIUEB-DYIKCSJPSA-N
MW604.86 g/mol
LogP6.55
Rot. Bonds19

About [(2R,3R,4R)-5,5-bis(ethylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate

[(2R,3R,4R)-5,5-bis(ethylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate (PubChem CID 71500094) has the molecular formula C31H40O6S3 and a molecular weight of 604.86 g/mol. Its IUPAC name is [(2R,3R,4R)-5,5-bis(ethylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R,3R,4R)-5,5-bis(ethylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate
PubChem CID71500094
Molecular FormulaC31H40O6S3
Molecular Weight604.86 g/mol
Exact Mass604.20
IUPAC Name[(2R,3R,4R)-5,5-bis(ethylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate
SMILESCCSC(SCC)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C31H40O6S3/c1-4-38-31(39-5-2)30(36-23-27-19-13-8-14-20-27)29(35-22-26-17-11-7-12-18-26)28(37-40(3,32)33)24-34-21-25-15-9-6-10-16-25/h6-20,28-31H,4-5,21-24H2,1-3H3/t28-,29+,30-/m1/s1
InChIKeyHNVQJKDAPQIUEB-DYIKCSJPSA-N
XLogP6.55
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.86
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2R,3R,4R)-5,5-bis(ethylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate with MolForge

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Related Compounds

[(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
ethyl (1Z,2S,3S,4S,5R)-N-[tert-butyl(dimethyl)silyl]oxy-5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexanimidothioate
CID 135032243
[(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene
CID 99647470
[(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
[(2S,3R,4S,5R)-2,3,4,6-tetrakis(phenylmethoxy)-5-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate
CID 10373193
[(2S,3S,4R,5E)-5-(oxan-2-yloxyimino)-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate
CID 177465861
1-methoxy-4-[[(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-1,2,5,6-tetrakis(phenylmethoxy)hexan-3-yl]oxymethyl]benzene
CID 10985612
[(2S,3S,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4-tris(phenylmethoxy)hexadec-15-en-2-yl] methanesulfonate
CID 11193512
2,3,4,5,6-pentakis(phenylmethoxy)hexanal
CID 14131714
(2R,3S,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexanal
CID 11814226

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-5,5-bis(ethylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate?
The IUPAC name of [(2R,3R,4R)-5,5-bis(ethylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate (CID 71500094) is [(2R,3R,4R)-5,5-bis(ethylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate.
What is the SMILES notation for [(2R,3R,4R)-5,5-bis(ethylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate?
The canonical SMILES for [(2R,3R,4R)-5,5-bis(ethylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate is CCSC(SCC)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OS(C)(=O)=O.
What is the InChIKey of [(2R,3R,4R)-5,5-bis(ethylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate?
The InChIKey is HNVQJKDAPQIUEB-DYIKCSJPSA-N. The full InChI is InChI=1S/C31H40O6S3/c1-4-38-31(39-5-2)30(36-23-27-19-13-8-14-20-27)29(35-22-26-17-11-7-12-18-26)28(37-40(3,32)33)24-34-21-25-15-9-6-10-16-25/h6-20,28-31H,4-5,21-24H2,1-3H3/t28-,29+,30-/m1/s1.
What are the key properties of [(2R,3R,4R)-5,5-bis(ethylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate?
[(2R,3R,4R)-5,5-bis(ethylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate has a molecular weight of 604.86 g/mol, XLogP of 6.55, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-5,5-bis(ethylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate is sourced from PubChem (CID 71500094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).