[(2S,3R,4S)-4-cyano-1-(4-methoxyphenyl)-3,4-bis(phenylmethoxy)butan-2-yl] methanesulfonate

C27H29NO6S — CID 14164226

IUPAC[(2S,3R,4S)-4-cyano-1-(4-methoxyphenyl)-3,4-bis(phenylmethoxy)butan-2-yl] methanesulfonate
SMILESCOc1ccc(C[C@H](OS(C)(=O)=O)[C@H](OCc2ccccc2)[C@H](C#N)OCc2ccccc2)cc1
InChIInChI=1S/C27H29NO6S/c1-31-24-15-13-21(14-16-24)17-25(34-35(2,29)30)27(33-20-23-11-7-4-8-12-23)26(18-28)32-19-22-9-5-3-6-10-22/h3-16,25-27H,17,19-20H2,1-2H3/t25-,26-,27-/m0/s1
InChIKeySSGAUFFXNDLSQH-QKDODKLFSA-N
MW495.60 g/mol
LogP4.28
Rot. Bonds13

About [(2S,3R,4S)-4-cyano-1-(4-methoxyphenyl)-3,4-bis(phenylmethoxy)butan-2-yl] methanesulfonate

[(2S,3R,4S)-4-cyano-1-(4-methoxyphenyl)-3,4-bis(phenylmethoxy)butan-2-yl] methanesulfonate (PubChem CID 14164226) has the molecular formula C27H29NO6S and a molecular weight of 495.60 g/mol. Its IUPAC name is [(2S,3R,4S)-4-cyano-1-(4-methoxyphenyl)-3,4-bis(phenylmethoxy)butan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2S,3R,4S)-4-cyano-1-(4-methoxyphenyl)-3,4-bis(phenylmethoxy)butan-2-yl] methanesulfonate
PubChem CID14164226
Molecular FormulaC27H29NO6S
Molecular Weight495.60 g/mol
Exact Mass495.17
IUPAC Name[(2S,3R,4S)-4-cyano-1-(4-methoxyphenyl)-3,4-bis(phenylmethoxy)butan-2-yl] methanesulfonate
SMILESCOc1ccc(C[C@H](OS(C)(=O)=O)[C@H](OCc2ccccc2)[C@H](C#N)OCc2ccccc2)cc1
InChIInChI=1S/C27H29NO6S/c1-31-24-15-13-21(14-16-24)17-25(34-35(2,29)30)27(33-20-23-11-7-4-8-12-23)26(18-28)32-19-22-9-5-3-6-10-22/h3-16,25-27H,17,19-20H2,1-2H3/t25-,26-,27-/m0/s1
InChIKeySSGAUFFXNDLSQH-QKDODKLFSA-N
XLogP4.28
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-4-cyano-1-(4-methoxyphenyl)-3,4-bis(phenylmethoxy)butan-2-yl] methanesulfonate?
The IUPAC name of [(2S,3R,4S)-4-cyano-1-(4-methoxyphenyl)-3,4-bis(phenylmethoxy)butan-2-yl] methanesulfonate (CID 14164226) is [(2S,3R,4S)-4-cyano-1-(4-methoxyphenyl)-3,4-bis(phenylmethoxy)butan-2-yl] methanesulfonate.
What is the SMILES notation for [(2S,3R,4S)-4-cyano-1-(4-methoxyphenyl)-3,4-bis(phenylmethoxy)butan-2-yl] methanesulfonate?
The canonical SMILES for [(2S,3R,4S)-4-cyano-1-(4-methoxyphenyl)-3,4-bis(phenylmethoxy)butan-2-yl] methanesulfonate is COc1ccc(C[C@H](OS(C)(=O)=O)[C@H](OCc2ccccc2)[C@H](C#N)OCc2ccccc2)cc1.
What is the InChIKey of [(2S,3R,4S)-4-cyano-1-(4-methoxyphenyl)-3,4-bis(phenylmethoxy)butan-2-yl] methanesulfonate?
The InChIKey is SSGAUFFXNDLSQH-QKDODKLFSA-N. The full InChI is InChI=1S/C27H29NO6S/c1-31-24-15-13-21(14-16-24)17-25(34-35(2,29)30)27(33-20-23-11-7-4-8-12-23)26(18-28)32-19-22-9-5-3-6-10-22/h3-16,25-27H,17,19-20H2,1-2H3/t25-,26-,27-/m0/s1.
What are the key properties of [(2S,3R,4S)-4-cyano-1-(4-methoxyphenyl)-3,4-bis(phenylmethoxy)butan-2-yl] methanesulfonate?
[(2S,3R,4S)-4-cyano-1-(4-methoxyphenyl)-3,4-bis(phenylmethoxy)butan-2-yl] methanesulfonate has a molecular weight of 495.60 g/mol, XLogP of 4.28, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-4-cyano-1-(4-methoxyphenyl)-3,4-bis(phenylmethoxy)butan-2-yl] methanesulfonate is sourced from PubChem (CID 14164226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).