benzenesulfonic acid;2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol

C26H31N3O4S — CID 170854294

IUPACbenzenesulfonic acid;2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1ccc(O)c(-n2nc3ccccc3n2)c1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C20H25N3O.C6H6O3S/c1-19(2,3)13-20(4,5)14-10-11-18(24)17(12-14)23-21-15-8-6-7-9-16(15)22-23;7-10(8,9)6-4-2-1-3-5-6/h6-12,24H,13H2,1-5H3;1-5H,(H,7,8,9)
InChIKeyFBMSDTNIEAQDFU-UHFFFAOYSA-N
MW481.62 g/mol
LogP5.77
Rot. Bonds4

About benzenesulfonic acid;2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol

benzenesulfonic acid;2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 170854294) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is benzenesulfonic acid;2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Namebenzenesulfonic acid;2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID170854294
Molecular FormulaC26H31N3O4S
Molecular Weight481.62 g/mol
Exact Mass481.20
IUPAC Namebenzenesulfonic acid;2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1ccc(O)c(-n2nc3ccccc3n2)c1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C20H25N3O.C6H6O3S/c1-19(2,3)13-20(4,5)14-10-11-18(24)17(12-14)23-21-15-8-6-7-9-16(15)22-23;7-10(8,9)6-4-2-1-3-5-6/h6-12,24H,13H2,1-5H3;1-5H,(H,7,8,9)
InChIKeyFBMSDTNIEAQDFU-UHFFFAOYSA-N
XLogP5.77
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.62
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of benzenesulfonic acid;2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 170854294) is benzenesulfonic acid;2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol.
What is the SMILES notation for benzenesulfonic acid;2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for benzenesulfonic acid;2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol is CC(C)(C)CC(C)(C)c1ccc(O)c(-n2nc3ccccc3n2)c1.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is FBMSDTNIEAQDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O.C6H6O3S/c1-19(2,3)13-20(4,5)14-10-11-18(24)17(12-14)23-21-15-8-6-7-9-16(15)22-23;7-10(8,9)6-4-2-1-3-5-6/h6-12,24H,13H2,1-5H3;1-5H,(H,7,8,9).
What are the key properties of benzenesulfonic acid;2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
benzenesulfonic acid;2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 481.62 g/mol, XLogP of 5.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 170854294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).