benzyl 4-[(2S)-2-hydroxy-3-(triazol-1-yl)propoxy]benzoate;benzyl 4-[(2S)-2-hydroxy-3-(triazol-2-yl)propoxy]benzoate;sulfane

C38H42N6O8S2 — CID 160817220

IUPACbenzyl 4-[(2S)-2-hydroxy-3-(triazol-1-yl)propoxy]benzoate;benzyl 4-[(2S)-2-hydroxy-3-(triazol-2-yl)propoxy]benzoate;sulfane
SMILESO=C(OCc1ccccc1)c1ccc(OC[C@@H](O)Cn2ccnn2)cc1.O=C(OCc1ccccc1)c1ccc(OC[C@@H](O)Cn2nccn2)cc1.S.S
InChIInChI=1S/2C19H19N3O4.2H2S/c23-17(12-22-11-10-20-21-22)14-25-18-8-6-16(7-9-18)19(24)26-13-15-4-2-1-3-5-15;23-17(12-22-20-10-11-21-22)14-25-18-8-6-16(7-9-18)19(24)26-13-15-4-2-1-3-5-15;;/h2*1-11,17,23H,12-14H2;2*1H2/t2*17-;;/m00../s1
InChIKeySFBBYZUPPSGHIG-LPWBKGANSA-N
MW774.92 g/mol
LogP4.38
Rot. Bonds16

About benzyl 4-[(2S)-2-hydroxy-3-(triazol-1-yl)propoxy]benzoate;benzyl 4-[(2S)-2-hydroxy-3-(triazol-2-yl)propoxy]benzoate;sulfane

benzyl 4-[(2S)-2-hydroxy-3-(triazol-1-yl)propoxy]benzoate;benzyl 4-[(2S)-2-hydroxy-3-(triazol-2-yl)propoxy]benzoate;sulfane (PubChem CID 160817220) has the molecular formula C38H42N6O8S2 and a molecular weight of 774.92 g/mol. Its IUPAC name is benzyl 4-[(2S)-2-hydroxy-3-(triazol-1-yl)propoxy]benzoate;benzyl 4-[(2S)-2-hydroxy-3-(triazol-2-yl)propoxy]benzoate;sulfane.

Molecular Properties

Compound Namebenzyl 4-[(2S)-2-hydroxy-3-(triazol-1-yl)propoxy]benzoate;benzyl 4-[(2S)-2-hydroxy-3-(triazol-2-yl)propoxy]benzoate;sulfane
PubChem CID160817220
Molecular FormulaC38H42N6O8S2
Molecular Weight774.92 g/mol
Exact Mass774.25
IUPAC Namebenzyl 4-[(2S)-2-hydroxy-3-(triazol-1-yl)propoxy]benzoate;benzyl 4-[(2S)-2-hydroxy-3-(triazol-2-yl)propoxy]benzoate;sulfane
SMILESO=C(OCc1ccccc1)c1ccc(OC[C@@H](O)Cn2ccnn2)cc1.O=C(OCc1ccccc1)c1ccc(OC[C@@H](O)Cn2nccn2)cc1.S.S
InChIInChI=1S/2C19H19N3O4.2H2S/c23-17(12-22-11-10-20-21-22)14-25-18-8-6-16(7-9-18)19(24)26-13-15-4-2-1-3-5-15;23-17(12-22-20-10-11-21-22)14-25-18-8-6-16(7-9-18)19(24)26-13-15-4-2-1-3-5-15;;/h2*1-11,17,23H,12-14H2;2*1H2/t2*17-;;/m00../s1
InChIKeySFBBYZUPPSGHIG-LPWBKGANSA-N
XLogP4.38
TPSA172.94 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.92
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(2S)-2-hydroxy-3-(triazol-1-yl)propoxy]benzoate;benzyl 4-[(2S)-2-hydroxy-3-(triazol-2-yl)propoxy]benzoate;sulfane?
The IUPAC name of benzyl 4-[(2S)-2-hydroxy-3-(triazol-1-yl)propoxy]benzoate;benzyl 4-[(2S)-2-hydroxy-3-(triazol-2-yl)propoxy]benzoate;sulfane (CID 160817220) is benzyl 4-[(2S)-2-hydroxy-3-(triazol-1-yl)propoxy]benzoate;benzyl 4-[(2S)-2-hydroxy-3-(triazol-2-yl)propoxy]benzoate;sulfane.
What is the SMILES notation for benzyl 4-[(2S)-2-hydroxy-3-(triazol-1-yl)propoxy]benzoate;benzyl 4-[(2S)-2-hydroxy-3-(triazol-2-yl)propoxy]benzoate;sulfane?
The canonical SMILES for benzyl 4-[(2S)-2-hydroxy-3-(triazol-1-yl)propoxy]benzoate;benzyl 4-[(2S)-2-hydroxy-3-(triazol-2-yl)propoxy]benzoate;sulfane is O=C(OCc1ccccc1)c1ccc(OC[C@@H](O)Cn2ccnn2)cc1.O=C(OCc1ccccc1)c1ccc(OC[C@@H](O)Cn2nccn2)cc1.S.S.
What is the InChIKey of benzyl 4-[(2S)-2-hydroxy-3-(triazol-1-yl)propoxy]benzoate;benzyl 4-[(2S)-2-hydroxy-3-(triazol-2-yl)propoxy]benzoate;sulfane?
The InChIKey is SFBBYZUPPSGHIG-LPWBKGANSA-N. The full InChI is InChI=1S/2C19H19N3O4.2H2S/c23-17(12-22-11-10-20-21-22)14-25-18-8-6-16(7-9-18)19(24)26-13-15-4-2-1-3-5-15;23-17(12-22-20-10-11-21-22)14-25-18-8-6-16(7-9-18)19(24)26-13-15-4-2-1-3-5-15;;/h2*1-11,17,23H,12-14H2;2*1H2/t2*17-;;/m00../s1.
What are the key properties of benzyl 4-[(2S)-2-hydroxy-3-(triazol-1-yl)propoxy]benzoate;benzyl 4-[(2S)-2-hydroxy-3-(triazol-2-yl)propoxy]benzoate;sulfane?
benzyl 4-[(2S)-2-hydroxy-3-(triazol-1-yl)propoxy]benzoate;benzyl 4-[(2S)-2-hydroxy-3-(triazol-2-yl)propoxy]benzoate;sulfane has a molecular weight of 774.92 g/mol, XLogP of 4.38, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(2S)-2-hydroxy-3-(triazol-1-yl)propoxy]benzoate;benzyl 4-[(2S)-2-hydroxy-3-(triazol-2-yl)propoxy]benzoate;sulfane is sourced from PubChem (CID 160817220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).