[1-[[3,5-bis(dodecylsulfanylmethyl)phenyl]methyl]triazol-4-yl]methanesulfonic acid

C36H63N3O3S3 — CID 162652213

IUPAC[1-[[3,5-bis(dodecylsulfanylmethyl)phenyl]methyl]triazol-4-yl]methanesulfonic acid
SMILESCCCCCCCCCCCCSCc1cc(CSCCCCCCCCCCCC)cc(Cn2cc(CS(=O)(=O)O)nn2)c1
InChIInChI=1S/C36H63N3O3S3/c1-3-5-7-9-11-13-15-17-19-21-23-43-30-34-25-33(28-39-29-36(37-38-39)32-45(40,41)42)26-35(27-34)31-44-24-22-20-18-16-14-12-10-8-6-4-2/h25-27,29H,3-24,28,30-32H2,1-2H3,(H,40,41,42)
InChIKeyIVQMTHBSNDNSSU-UHFFFAOYSA-N
MW682.12 g/mol
LogP11.02
Rot. Bonds30

About [1-[[3,5-bis(dodecylsulfanylmethyl)phenyl]methyl]triazol-4-yl]methanesulfonic acid

[1-[[3,5-bis(dodecylsulfanylmethyl)phenyl]methyl]triazol-4-yl]methanesulfonic acid (PubChem CID 162652213) has the molecular formula C36H63N3O3S3 and a molecular weight of 682.12 g/mol. Its IUPAC name is [1-[[3,5-bis(dodecylsulfanylmethyl)phenyl]methyl]triazol-4-yl]methanesulfonic acid.

Molecular Properties

Compound Name[1-[[3,5-bis(dodecylsulfanylmethyl)phenyl]methyl]triazol-4-yl]methanesulfonic acid
PubChem CID162652213
Molecular FormulaC36H63N3O3S3
Molecular Weight682.12 g/mol
Exact Mass681.40
IUPAC Name[1-[[3,5-bis(dodecylsulfanylmethyl)phenyl]methyl]triazol-4-yl]methanesulfonic acid
SMILESCCCCCCCCCCCCSCc1cc(CSCCCCCCCCCCCC)cc(Cn2cc(CS(=O)(=O)O)nn2)c1
InChIInChI=1S/C36H63N3O3S3/c1-3-5-7-9-11-13-15-17-19-21-23-43-30-34-25-33(28-39-29-36(37-38-39)32-45(40,41)42)26-35(27-34)31-44-24-22-20-18-16-14-12-10-8-6-4-2/h25-27,29H,3-24,28,30-32H2,1-2H3,(H,40,41,42)
InChIKeyIVQMTHBSNDNSSU-UHFFFAOYSA-N
XLogP11.02
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.12
LogP ≤ 511.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[[3,5-bis(dodecylsulfanylmethyl)phenyl]methyl]triazol-4-yl]methanesulfonic acid?
The IUPAC name of [1-[[3,5-bis(dodecylsulfanylmethyl)phenyl]methyl]triazol-4-yl]methanesulfonic acid (CID 162652213) is [1-[[3,5-bis(dodecylsulfanylmethyl)phenyl]methyl]triazol-4-yl]methanesulfonic acid.
What is the SMILES notation for [1-[[3,5-bis(dodecylsulfanylmethyl)phenyl]methyl]triazol-4-yl]methanesulfonic acid?
The canonical SMILES for [1-[[3,5-bis(dodecylsulfanylmethyl)phenyl]methyl]triazol-4-yl]methanesulfonic acid is CCCCCCCCCCCCSCc1cc(CSCCCCCCCCCCCC)cc(Cn2cc(CS(=O)(=O)O)nn2)c1.
What is the InChIKey of [1-[[3,5-bis(dodecylsulfanylmethyl)phenyl]methyl]triazol-4-yl]methanesulfonic acid?
The InChIKey is IVQMTHBSNDNSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H63N3O3S3/c1-3-5-7-9-11-13-15-17-19-21-23-43-30-34-25-33(28-39-29-36(37-38-39)32-45(40,41)42)26-35(27-34)31-44-24-22-20-18-16-14-12-10-8-6-4-2/h25-27,29H,3-24,28,30-32H2,1-2H3,(H,40,41,42).
What are the key properties of [1-[[3,5-bis(dodecylsulfanylmethyl)phenyl]methyl]triazol-4-yl]methanesulfonic acid?
[1-[[3,5-bis(dodecylsulfanylmethyl)phenyl]methyl]triazol-4-yl]methanesulfonic acid has a molecular weight of 682.12 g/mol, XLogP of 11.02, 30 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3,5-bis(dodecylsulfanylmethyl)phenyl]methyl]triazol-4-yl]methanesulfonic acid is sourced from PubChem (CID 162652213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).