1-(4-methylphenyl)sulfonyl-2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole

C49H47NO7S — CID 11400131

IUPAC1-(4-methylphenyl)sulfonyl-2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole
SMILESCc1ccc(S(=O)(=O)n2c([C@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)cc3ccccc32)cc1
InChIInChI=1S/C49H47NO7S/c1-36-26-28-42(29-27-36)58(51,52)50-43-25-15-14-24-41(43)30-44(50)46-48(55-33-39-20-10-4-11-21-39)49(56-34-40-22-12-5-13-23-40)47(54-32-38-18-8-3-9-19-38)45(57-46)35-53-31-37-16-6-2-7-17-37/h2-30,45-49H,31-35H2,1H3/t45-,46-,47-,48+,49+/m1/s1
InChIKeyBDSUQNFNDWAIKS-IFDRYBKASA-N
MW793.98 g/mol
LogP9.60
Rot. Bonds16

About 1-(4-methylphenyl)sulfonyl-2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole

1-(4-methylphenyl)sulfonyl-2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole (PubChem CID 11400131) has the molecular formula C49H47NO7S and a molecular weight of 793.98 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole
PubChem CID11400131
Molecular FormulaC49H47NO7S
Molecular Weight793.98 g/mol
Exact Mass793.31
IUPAC Name1-(4-methylphenyl)sulfonyl-2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole
SMILESCc1ccc(S(=O)(=O)n2c([C@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)cc3ccccc32)cc1
InChIInChI=1S/C49H47NO7S/c1-36-26-28-42(29-27-36)58(51,52)50-43-25-15-14-24-41(43)30-44(50)46-48(55-33-39-20-10-4-11-21-39)49(56-34-40-22-12-5-13-23-40)47(54-32-38-18-8-3-9-19-38)45(57-46)35-53-31-37-16-6-2-7-17-37/h2-30,45-49H,31-35H2,1H3/t45-,46-,47-,48+,49+/m1/s1
InChIKeyBDSUQNFNDWAIKS-IFDRYBKASA-N
XLogP9.60
TPSA85.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.98
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-methyl-2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole
CID 15726287
1-(4-methylphenyl)sulfonyl-2-phenylmethoxyindole
CID 146169896
[(2S,3S,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] 4-methylbenzenesulfonate
CID 102328749
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
N-[(2R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-methylbenzenesulfonamide
CID 102217218
(2S,3S,4R,5R,6R)-2-phenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11422041
(2R,3R,4R,5R,6R)-2-(3-chloro-5-methylphenyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 150893456
N-[diphenyl-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-lambda5-phosphanylidene]-4-methylbenzenesulfonamide
CID 14680192
(2R,3R,4S,5R,6R)-2-ethylsulfonyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101169404
2-benzyl-1-(4-methylphenyl)sulfonylindole
CID 139092275
(2R,4R,5R)-2-[(4-bromophenyl)sulfonylmethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 70994926
2-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1H-indole
CID 11296656

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole (CID 11400131) is 1-(4-methylphenyl)sulfonyl-2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole is Cc1ccc(S(=O)(=O)n2c([C@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)cc3ccccc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole?
The InChIKey is BDSUQNFNDWAIKS-IFDRYBKASA-N. The full InChI is InChI=1S/C49H47NO7S/c1-36-26-28-42(29-27-36)58(51,52)50-43-25-15-14-24-41(43)30-44(50)46-48(55-33-39-20-10-4-11-21-39)49(56-34-40-22-12-5-13-23-40)47(54-32-38-18-8-3-9-19-38)45(57-46)35-53-31-37-16-6-2-7-17-37/h2-30,45-49H,31-35H2,1H3/t45-,46-,47-,48+,49+/m1/s1.
What are the key properties of 1-(4-methylphenyl)sulfonyl-2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole?
1-(4-methylphenyl)sulfonyl-2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole has a molecular weight of 793.98 g/mol, XLogP of 9.60, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole is sourced from PubChem (CID 11400131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).