[(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)hept-6-ynyl] 4-methylbenzenesulfonate

C42H42O7S — CID 11636166

IUPAC[(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)hept-6-ynyl] 4-methylbenzenesulfonate
SMILESC#C[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COS(=O)(=O)c1ccc(C)cc1)OCc1ccccc1
InChIInChI=1S/C42H42O7S/c1-3-39(45-28-34-16-8-4-9-17-34)41(47-30-36-20-12-6-13-21-36)42(48-31-37-22-14-7-15-23-37)40(46-29-35-18-10-5-11-19-35)32-49-50(43,44)38-26-24-33(2)25-27-38/h1,4-27,39-42H,28-32H2,2H3/t39-,40-,41-,42-/m1/s1
InChIKeyQRLGKUPNEHBNRN-BMGLKWEPSA-N
MW690.86 g/mol
LogP7.68
Rot. Bonds19

About [(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)hept-6-ynyl] 4-methylbenzenesulfonate

[(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)hept-6-ynyl] 4-methylbenzenesulfonate (PubChem CID 11636166) has the molecular formula C42H42O7S and a molecular weight of 690.86 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)hept-6-ynyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)hept-6-ynyl] 4-methylbenzenesulfonate
PubChem CID11636166
Molecular FormulaC42H42O7S
Molecular Weight690.86 g/mol
Exact Mass690.27
IUPAC Name[(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)hept-6-ynyl] 4-methylbenzenesulfonate
SMILESC#C[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COS(=O)(=O)c1ccc(C)cc1)OCc1ccccc1
InChIInChI=1S/C42H42O7S/c1-3-39(45-28-34-16-8-4-9-17-34)41(47-30-36-20-12-6-13-21-36)42(48-31-37-22-14-7-15-23-37)40(46-29-35-18-10-5-11-19-35)32-49-50(43,44)38-26-24-33(2)25-27-38/h1,4-27,39-42H,28-32H2,2H3/t39-,40-,41-,42-/m1/s1
InChIKeyQRLGKUPNEHBNRN-BMGLKWEPSA-N
XLogP7.68
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.86
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)hept-6-ynyl] 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

[(3S)-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxybutyl] 4-methylbenzenesulfonate
CID 15090137
2-[(2S)-2-phenylmethoxypropoxy]ethyl 4-methylbenzenesulfonate
CID 165127866
[(2R)-3-[(2R)-1-chloro-3-phenylmethoxypropan-2-yl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 87551567
benzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate
CID 137363706
[(2R,3S,4S)-4-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)hept-6-enyl] 4-methylbenzenesulfonate
CID 10874868
[(2S,3R)-2,4-dimethyl-3-phenylmethoxy(114C)pentyl] 4-methylbenzenesulfonate
CID 11360944
[(2S,3R,4S)-5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate
CID 134830745
(3-octadecoxy-2-phenylmethoxypropyl) 4-methylbenzenesulfonate
CID 54214687
[(1R,2R,3R)-2,3-bis(phenylmethoxy)-1-[(1S)-1-phenylmethoxyprop-2-ynyl]pent-4-enoxy]methylbenzene
CID 11082024
[(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene
CID 99647470
diethyl 2-[(2S,3R,4R)-2-(4-methylphenyl)sulfonyl-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)pentyl]propanedioate
CID 50924817
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)hept-6-ynyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)hept-6-ynyl] 4-methylbenzenesulfonate (CID 11636166) is [(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)hept-6-ynyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)hept-6-ynyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)hept-6-ynyl] 4-methylbenzenesulfonate is C#C[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COS(=O)(=O)c1ccc(C)cc1)OCc1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)hept-6-ynyl] 4-methylbenzenesulfonate?
The InChIKey is QRLGKUPNEHBNRN-BMGLKWEPSA-N. The full InChI is InChI=1S/C42H42O7S/c1-3-39(45-28-34-16-8-4-9-17-34)41(47-30-36-20-12-6-13-21-36)42(48-31-37-22-14-7-15-23-37)40(46-29-35-18-10-5-11-19-35)32-49-50(43,44)38-26-24-33(2)25-27-38/h1,4-27,39-42H,28-32H2,2H3/t39-,40-,41-,42-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)hept-6-ynyl] 4-methylbenzenesulfonate?
[(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)hept-6-ynyl] 4-methylbenzenesulfonate has a molecular weight of 690.86 g/mol, XLogP of 7.68, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)hept-6-ynyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11636166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).