1-[2-[2-methoxy-6-propylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethylsulfanyl]triazole

C27H35N3O8S2 — CID 18643879

IUPAC1-[2-[2-methoxy-6-propylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethylsulfanyl]triazole
SMILESCCCS(=O)(=O)c1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCSn1ccnn1
InChIInChI=1S/C27H35N3O8S2/c1-6-13-40(31,32)25-17-19(16-24(35-4)27(25)37-11-12-39-30-10-9-28-29-30)21-8-7-20(38-21)18-14-22(33-2)26(36-5)23(15-18)34-3/h9-10,14-17,20-21H,6-8,11-13H2,1-5H3/t20-,21-/m0/s1
InChIKeyRKJGYPWRLWEPDA-SFTDATJTSA-N
MW593.72 g/mol
LogP4.66
Rot. Bonds14

About 1-[2-[2-methoxy-6-propylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethylsulfanyl]triazole

1-[2-[2-methoxy-6-propylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethylsulfanyl]triazole (PubChem CID 18643879) has the molecular formula C27H35N3O8S2 and a molecular weight of 593.72 g/mol. Its IUPAC name is 1-[2-[2-methoxy-6-propylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethylsulfanyl]triazole.

Molecular Properties

Compound Name1-[2-[2-methoxy-6-propylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethylsulfanyl]triazole
PubChem CID18643879
Molecular FormulaC27H35N3O8S2
Molecular Weight593.72 g/mol
Exact Mass593.19
IUPAC Name1-[2-[2-methoxy-6-propylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethylsulfanyl]triazole
SMILESCCCS(=O)(=O)c1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCSn1ccnn1
InChIInChI=1S/C27H35N3O8S2/c1-6-13-40(31,32)25-17-19(16-24(35-4)27(25)37-11-12-39-30-10-9-28-29-30)21-8-7-20(38-21)18-14-22(33-2)26(36-5)23(15-18)34-3/h9-10,14-17,20-21H,6-8,11-13H2,1-5H3/t20-,21-/m0/s1
InChIKeyRKJGYPWRLWEPDA-SFTDATJTSA-N
XLogP4.66
TPSA120.23 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.72
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-methoxy-6-propylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethylsulfanyl]triazole?
The IUPAC name of 1-[2-[2-methoxy-6-propylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethylsulfanyl]triazole (CID 18643879) is 1-[2-[2-methoxy-6-propylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethylsulfanyl]triazole.
What is the SMILES notation for 1-[2-[2-methoxy-6-propylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethylsulfanyl]triazole?
The canonical SMILES for 1-[2-[2-methoxy-6-propylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethylsulfanyl]triazole is CCCS(=O)(=O)c1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCSn1ccnn1.
What is the InChIKey of 1-[2-[2-methoxy-6-propylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethylsulfanyl]triazole?
The InChIKey is RKJGYPWRLWEPDA-SFTDATJTSA-N. The full InChI is InChI=1S/C27H35N3O8S2/c1-6-13-40(31,32)25-17-19(16-24(35-4)27(25)37-11-12-39-30-10-9-28-29-30)21-8-7-20(38-21)18-14-22(33-2)26(36-5)23(15-18)34-3/h9-10,14-17,20-21H,6-8,11-13H2,1-5H3/t20-,21-/m0/s1.
What are the key properties of 1-[2-[2-methoxy-6-propylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethylsulfanyl]triazole?
1-[2-[2-methoxy-6-propylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethylsulfanyl]triazole has a molecular weight of 593.72 g/mol, XLogP of 4.66, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-methoxy-6-propylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethylsulfanyl]triazole is sourced from PubChem (CID 18643879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).