[(2R,3R,4S,5S)-1-(benzenesulfonyloxy)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfonyloxyhexan-2-yl] benzoate

C47H40O14S2 — CID 99689503

IUPAC[(2R,3R,4S,5S)-1-(benzenesulfonyloxy)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfonyloxyhexan-2-yl] benzoate
SMILESCc1ccc(S(=O)(=O)OC[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](COS(=O)(=O)c2ccccc2)OC(=O)c2ccccc2)cc1
InChIInChI=1S/C47H40O14S2/c1-33-27-29-39(30-28-33)63(54,55)57-32-41(59-45(49)35-19-9-3-10-20-35)43(61-47(51)37-23-13-5-14-24-37)42(60-46(50)36-21-11-4-12-22-36)40(58-44(48)34-17-7-2-8-18-34)31-56-62(52,53)38-25-15-6-16-26-38/h2-30,40-43H,31-32H2,1H3/t40-,41+,42-,43+/m1/s1
InChIKeyUWKYJUWMVCYLNX-BWQHEFHFSA-N
MW892.96 g/mol
LogP7.01
Rot. Bonds19

About [(2R,3R,4S,5S)-1-(benzenesulfonyloxy)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfonyloxyhexan-2-yl] benzoate

[(2R,3R,4S,5S)-1-(benzenesulfonyloxy)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfonyloxyhexan-2-yl] benzoate (PubChem CID 99689503) has the molecular formula C47H40O14S2 and a molecular weight of 892.96 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-1-(benzenesulfonyloxy)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfonyloxyhexan-2-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-1-(benzenesulfonyloxy)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfonyloxyhexan-2-yl] benzoate
PubChem CID99689503
Molecular FormulaC47H40O14S2
Molecular Weight892.96 g/mol
Exact Mass892.19
IUPAC Name[(2R,3R,4S,5S)-1-(benzenesulfonyloxy)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfonyloxyhexan-2-yl] benzoate
SMILESCc1ccc(S(=O)(=O)OC[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](COS(=O)(=O)c2ccccc2)OC(=O)c2ccccc2)cc1
InChIInChI=1S/C47H40O14S2/c1-33-27-29-39(30-28-33)63(54,55)57-32-41(59-45(49)35-19-9-3-10-20-35)43(61-47(51)37-23-13-5-14-24-37)42(60-46(50)36-21-11-4-12-22-36)40(58-44(48)34-17-7-2-8-18-34)31-56-62(52,53)38-25-15-6-16-26-38/h2-30,40-43H,31-32H2,1H3/t40-,41+,42-,43+/m1/s1
InChIKeyUWKYJUWMVCYLNX-BWQHEFHFSA-N
XLogP7.01
TPSA191.94 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.96
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S)-1,4-bis-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxy]butan-2-yl] benzoate
CID 10531478
[(2R,3R)-2-(4-methylphenyl)sulfonyloxyhex-5-en-3-yl] benzoate
CID 101029873
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257
[3-benzamido-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate
CID 10907265
[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] benzoate
CID 102378053
[(2R,3S,4R,5S)-5,6-bis[(4-methylphenyl)sulfonylamino]-1,3,4-tris(phenylmethoxy)hexan-2-yl] benzoate
CID 71518762
[(2R,3S,4S,5S)-2-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] benzoate
CID 171126549
benzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate
CID 137363706
[(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 10557292
[(2R,3R,4R,5R)-6-aminooxy-3,4,5-tribenzoyloxy-1-hydroxyhexan-2-yl] benzoate
CID 90294860
[(2R,3S,4S,5S,6R)-4-benzoyloxy-6-hydroxy-5-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate
CID 171126996
(4-methylphenyl)sulfonylmethyl benzenesulfonate
CID 588187

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-1-(benzenesulfonyloxy)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfonyloxyhexan-2-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5S)-1-(benzenesulfonyloxy)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfonyloxyhexan-2-yl] benzoate (CID 99689503) is [(2R,3R,4S,5S)-1-(benzenesulfonyloxy)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfonyloxyhexan-2-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5S)-1-(benzenesulfonyloxy)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfonyloxyhexan-2-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5S)-1-(benzenesulfonyloxy)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfonyloxyhexan-2-yl] benzoate is Cc1ccc(S(=O)(=O)OC[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](COS(=O)(=O)c2ccccc2)OC(=O)c2ccccc2)cc1.
What is the InChIKey of [(2R,3R,4S,5S)-1-(benzenesulfonyloxy)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfonyloxyhexan-2-yl] benzoate?
The InChIKey is UWKYJUWMVCYLNX-BWQHEFHFSA-N. The full InChI is InChI=1S/C47H40O14S2/c1-33-27-29-39(30-28-33)63(54,55)57-32-41(59-45(49)35-19-9-3-10-20-35)43(61-47(51)37-23-13-5-14-24-37)42(60-46(50)36-21-11-4-12-22-36)40(58-44(48)34-17-7-2-8-18-34)31-56-62(52,53)38-25-15-6-16-26-38/h2-30,40-43H,31-32H2,1H3/t40-,41+,42-,43+/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-1-(benzenesulfonyloxy)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfonyloxyhexan-2-yl] benzoate?
[(2R,3R,4S,5S)-1-(benzenesulfonyloxy)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfonyloxyhexan-2-yl] benzoate has a molecular weight of 892.96 g/mol, XLogP of 7.01, 19 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-1-(benzenesulfonyloxy)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfonyloxyhexan-2-yl] benzoate is sourced from PubChem (CID 99689503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).