[(E,2S,3S,4S)-6-isocyano-6-(4-methylphenyl)sulfonyl-2,3,4-tris(phenylmethoxy)hex-5-enyl] benzoate

C42H39NO7S — CID 15385592

IUPAC[(E,2S,3S,4S)-6-isocyano-6-(4-methylphenyl)sulfonyl-2,3,4-tris(phenylmethoxy)hex-5-enyl] benzoate
SMILES[C-]#[N+]/C(=C\[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](COC(=O)c1ccccc1)OCc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C42H39NO7S/c1-32-23-25-37(26-24-32)51(45,46)40(43-2)27-38(47-28-33-15-7-3-8-16-33)41(49-30-35-19-11-5-12-20-35)39(48-29-34-17-9-4-10-18-34)31-50-42(44)36-21-13-6-14-22-36/h3-27,38-39,41H,28-31H2,1H3/b40-27+/t38-,39-,41-/m0/s1
InChIKeyHSAFNRULYAHOCW-BJEDRWNWSA-N
MW701.84 g/mol
LogP8.14
Rot. Bonds17

About [(E,2S,3S,4S)-6-isocyano-6-(4-methylphenyl)sulfonyl-2,3,4-tris(phenylmethoxy)hex-5-enyl] benzoate

[(E,2S,3S,4S)-6-isocyano-6-(4-methylphenyl)sulfonyl-2,3,4-tris(phenylmethoxy)hex-5-enyl] benzoate (PubChem CID 15385592) has the molecular formula C42H39NO7S and a molecular weight of 701.84 g/mol. Its IUPAC name is [(E,2S,3S,4S)-6-isocyano-6-(4-methylphenyl)sulfonyl-2,3,4-tris(phenylmethoxy)hex-5-enyl] benzoate.

Molecular Properties

Compound Name[(E,2S,3S,4S)-6-isocyano-6-(4-methylphenyl)sulfonyl-2,3,4-tris(phenylmethoxy)hex-5-enyl] benzoate
PubChem CID15385592
Molecular FormulaC42H39NO7S
Molecular Weight701.84 g/mol
Exact Mass701.24
IUPAC Name[(E,2S,3S,4S)-6-isocyano-6-(4-methylphenyl)sulfonyl-2,3,4-tris(phenylmethoxy)hex-5-enyl] benzoate
SMILES[C-]#[N+]/C(=C\[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](COC(=O)c1ccccc1)OCc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C42H39NO7S/c1-32-23-25-37(26-24-32)51(45,46)40(43-2)27-38(47-28-33-15-7-3-8-16-33)41(49-30-35-19-11-5-12-20-35)39(48-29-34-17-9-4-10-18-34)31-50-42(44)36-21-13-6-14-22-36/h3-27,38-39,41H,28-31H2,1H3/b40-27+/t38-,39-,41-/m0/s1
InChIKeyHSAFNRULYAHOCW-BJEDRWNWSA-N
XLogP8.14
TPSA92.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.84
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(E,2S,3S,4S)-6-isocyano-6-(4-methylphenyl)sulfonyl-2,3,4-tris(phenylmethoxy)hex-5-enyl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S)-3-benzoyloxy-3-phenyl-2-phenylmethoxypropyl] benzoate
CID 14638453
diethyl 2-[(2S,3R,4R)-2-(4-methylphenyl)sulfonyl-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)pentyl]propanedioate
CID 50924817
[(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)hept-6-ynyl] 4-methylbenzenesulfonate
CID 11636166
[(2R,3S,4R,5S)-5,6-bis[(4-methylphenyl)sulfonylamino]-1,3,4-tris(phenylmethoxy)hexan-2-yl] benzoate
CID 71518762
[(2R,3R,4R,5S)-2,3,4,5-tetrakis(phenylmethoxy)-6-propanoyloxyhexyl] propanoate
CID 167144850
(2-ethoxy-2-phenylmethoxyethyl) benzoate
CID 67036825
[(2R,3R,4S,5S)-1-(benzenesulfonyloxy)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfonyloxyhexan-2-yl] benzoate
CID 99689503
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
[(2R,3R,4R)-3-hydroxy-4-methyl-2-(4-methylbenzoyl)oxy-5-oxo-4-phenylmethoxypentyl] 4-methylbenzoate
CID 11260363
[(2R,3R,4S)-2,3,4-tribenzoyloxy-5-phenylmethoxyiminopentyl] benzoate
CID 131883942
(3S,4S,5S)-5-hydroxy-1-phenyl-3,4-bis(phenylmethoxy)hexan-1-one
CID 10024186

Frequently Asked Questions

What is the IUPAC name of [(E,2S,3S,4S)-6-isocyano-6-(4-methylphenyl)sulfonyl-2,3,4-tris(phenylmethoxy)hex-5-enyl] benzoate?
The IUPAC name of [(E,2S,3S,4S)-6-isocyano-6-(4-methylphenyl)sulfonyl-2,3,4-tris(phenylmethoxy)hex-5-enyl] benzoate (CID 15385592) is [(E,2S,3S,4S)-6-isocyano-6-(4-methylphenyl)sulfonyl-2,3,4-tris(phenylmethoxy)hex-5-enyl] benzoate.
What is the SMILES notation for [(E,2S,3S,4S)-6-isocyano-6-(4-methylphenyl)sulfonyl-2,3,4-tris(phenylmethoxy)hex-5-enyl] benzoate?
The canonical SMILES for [(E,2S,3S,4S)-6-isocyano-6-(4-methylphenyl)sulfonyl-2,3,4-tris(phenylmethoxy)hex-5-enyl] benzoate is [C-]#[N+]/C(=C\[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](COC(=O)c1ccccc1)OCc1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(E,2S,3S,4S)-6-isocyano-6-(4-methylphenyl)sulfonyl-2,3,4-tris(phenylmethoxy)hex-5-enyl] benzoate?
The InChIKey is HSAFNRULYAHOCW-BJEDRWNWSA-N. The full InChI is InChI=1S/C42H39NO7S/c1-32-23-25-37(26-24-32)51(45,46)40(43-2)27-38(47-28-33-15-7-3-8-16-33)41(49-30-35-19-11-5-12-20-35)39(48-29-34-17-9-4-10-18-34)31-50-42(44)36-21-13-6-14-22-36/h3-27,38-39,41H,28-31H2,1H3/b40-27+/t38-,39-,41-/m0/s1.
What are the key properties of [(E,2S,3S,4S)-6-isocyano-6-(4-methylphenyl)sulfonyl-2,3,4-tris(phenylmethoxy)hex-5-enyl] benzoate?
[(E,2S,3S,4S)-6-isocyano-6-(4-methylphenyl)sulfonyl-2,3,4-tris(phenylmethoxy)hex-5-enyl] benzoate has a molecular weight of 701.84 g/mol, XLogP of 8.14, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3S,4S)-6-isocyano-6-(4-methylphenyl)sulfonyl-2,3,4-tris(phenylmethoxy)hex-5-enyl] benzoate is sourced from PubChem (CID 15385592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).