12-[4-(3-methylsulfonyloxypropyl)triazol-1-yl]dodecyl methanesulfonate

C19H37N3O6S2 — CID 122187940

IUPAC12-[4-(3-methylsulfonyloxypropyl)triazol-1-yl]dodecyl methanesulfonate
SMILESCS(=O)(=O)OCCCCCCCCCCCCn1cc(CCCOS(C)(=O)=O)nn1
InChIInChI=1S/C19H37N3O6S2/c1-29(23,24)27-16-12-10-8-6-4-3-5-7-9-11-15-22-18-19(20-21-22)14-13-17-28-30(2,25)26/h18H,3-17H2,1-2H3
InChIKeyNFXLOGSSOBBJSO-UHFFFAOYSA-N
MW467.65 g/mol
LogP3.06
Rot. Bonds19

About 12-[4-(3-methylsulfonyloxypropyl)triazol-1-yl]dodecyl methanesulfonate

12-[4-(3-methylsulfonyloxypropyl)triazol-1-yl]dodecyl methanesulfonate (PubChem CID 122187940) has the molecular formula C19H37N3O6S2 and a molecular weight of 467.65 g/mol. Its IUPAC name is 12-[4-(3-methylsulfonyloxypropyl)triazol-1-yl]dodecyl methanesulfonate.

Molecular Properties

Compound Name12-[4-(3-methylsulfonyloxypropyl)triazol-1-yl]dodecyl methanesulfonate
PubChem CID122187940
Molecular FormulaC19H37N3O6S2
Molecular Weight467.65 g/mol
Exact Mass467.21
IUPAC Name12-[4-(3-methylsulfonyloxypropyl)triazol-1-yl]dodecyl methanesulfonate
SMILESCS(=O)(=O)OCCCCCCCCCCCCn1cc(CCCOS(C)(=O)=O)nn1
InChIInChI=1S/C19H37N3O6S2/c1-29(23,24)27-16-12-10-8-6-4-3-5-7-9-11-15-22-18-19(20-21-22)14-13-17-28-30(2,25)26/h18H,3-17H2,1-2H3
InChIKeyNFXLOGSSOBBJSO-UHFFFAOYSA-N
XLogP3.06
TPSA117.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.65
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-[4-(3-methylsulfonyloxypropyl)triazol-1-yl]dodecyl methanesulfonate?
The IUPAC name of 12-[4-(3-methylsulfonyloxypropyl)triazol-1-yl]dodecyl methanesulfonate (CID 122187940) is 12-[4-(3-methylsulfonyloxypropyl)triazol-1-yl]dodecyl methanesulfonate.
What is the SMILES notation for 12-[4-(3-methylsulfonyloxypropyl)triazol-1-yl]dodecyl methanesulfonate?
The canonical SMILES for 12-[4-(3-methylsulfonyloxypropyl)triazol-1-yl]dodecyl methanesulfonate is CS(=O)(=O)OCCCCCCCCCCCCn1cc(CCCOS(C)(=O)=O)nn1.
What is the InChIKey of 12-[4-(3-methylsulfonyloxypropyl)triazol-1-yl]dodecyl methanesulfonate?
The InChIKey is NFXLOGSSOBBJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N3O6S2/c1-29(23,24)27-16-12-10-8-6-4-3-5-7-9-11-15-22-18-19(20-21-22)14-13-17-28-30(2,25)26/h18H,3-17H2,1-2H3.
What are the key properties of 12-[4-(3-methylsulfonyloxypropyl)triazol-1-yl]dodecyl methanesulfonate?
12-[4-(3-methylsulfonyloxypropyl)triazol-1-yl]dodecyl methanesulfonate has a molecular weight of 467.65 g/mol, XLogP of 3.06, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(3-methylsulfonyloxypropyl)triazol-1-yl]dodecyl methanesulfonate is sourced from PubChem (CID 122187940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).