2-[2-(benzotriazol-2-yl)-4-(2-methylheptan-2-yl)phenyl]benzenesulfonic acid

C26H29N3O3S — CID 19371834

IUPAC2-[2-(benzotriazol-2-yl)-4-(2-methylheptan-2-yl)phenyl]benzenesulfonic acid
SMILESCCCCCC(C)(C)c1ccc(-c2ccccc2S(=O)(=O)O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C26H29N3O3S/c1-4-5-10-17-26(2,3)19-15-16-20(21-11-6-9-14-25(21)33(30,31)32)24(18-19)29-27-22-12-7-8-13-23(22)28-29/h6-9,11-16,18H,4-5,10,17H2,1-3H3,(H,30,31,32)
InChIKeyMMHPJKSOTFRHRI-UHFFFAOYSA-N
MW463.60 g/mol
LogP6.19
Rot. Bonds8

About 2-[2-(benzotriazol-2-yl)-4-(2-methylheptan-2-yl)phenyl]benzenesulfonic acid

2-[2-(benzotriazol-2-yl)-4-(2-methylheptan-2-yl)phenyl]benzenesulfonic acid (PubChem CID 19371834) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is 2-[2-(benzotriazol-2-yl)-4-(2-methylheptan-2-yl)phenyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[2-(benzotriazol-2-yl)-4-(2-methylheptan-2-yl)phenyl]benzenesulfonic acid
PubChem CID19371834
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC Name2-[2-(benzotriazol-2-yl)-4-(2-methylheptan-2-yl)phenyl]benzenesulfonic acid
SMILESCCCCCC(C)(C)c1ccc(-c2ccccc2S(=O)(=O)O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C26H29N3O3S/c1-4-5-10-17-26(2,3)19-15-16-20(21-11-6-9-14-25(21)33(30,31)32)24(18-19)29-27-22-12-7-8-13-23(22)28-29/h6-9,11-16,18H,4-5,10,17H2,1-3H3,(H,30,31,32)
InChIKeyMMHPJKSOTFRHRI-UHFFFAOYSA-N
XLogP6.19
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

2-[2-(benzotriazol-2-yl)-4-(2-methylheptan-2-yl)-6-pentylphenyl]benzenesulfonic acid
CID 87935163
2-[3-[3-(benzotriazol-2-yl)-5-(2-methylheptan-2-yl)phenyl]-5-(2-methylheptan-2-yl)phenyl]benzotriazole
CID 70134658
N-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2-methylheptan-2-yl)phenyl]methyl]-N,2-dimethylprop-2-enamide
CID 102001722
5-(2-methylheptan-2-yl)-2-octoxybenzenesulfonic acid
CID 54274624
2-[[2-hydroxy-5-(2-methylheptan-2-yl)-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl]-4-(2-methylheptan-2-yl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol
CID 22507652
5-(2-methyloctan-2-yl)-2-naphthalen-1-ylphenol
CID 70513024
4-[5-(2-methyloctan-2-yl)-2-phenylphenyl]phenol
CID 174529240
2-(1,1-diiododecyl)benzenesulfonic acid
CID 166707085
3-hexylazulene-1-sulfonic acid
CID 102439861
5-(2-methyloctan-2-yl)-2-pyridin-4-ylphenol
CID 135505763
1-ethyl-3-[[2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]phenyl]methyl]urea
CID 11596397
bis(2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol);zirconium
CID 87129662

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzotriazol-2-yl)-4-(2-methylheptan-2-yl)phenyl]benzenesulfonic acid?
The IUPAC name of 2-[2-(benzotriazol-2-yl)-4-(2-methylheptan-2-yl)phenyl]benzenesulfonic acid (CID 19371834) is 2-[2-(benzotriazol-2-yl)-4-(2-methylheptan-2-yl)phenyl]benzenesulfonic acid.
What is the SMILES notation for 2-[2-(benzotriazol-2-yl)-4-(2-methylheptan-2-yl)phenyl]benzenesulfonic acid?
The canonical SMILES for 2-[2-(benzotriazol-2-yl)-4-(2-methylheptan-2-yl)phenyl]benzenesulfonic acid is CCCCCC(C)(C)c1ccc(-c2ccccc2S(=O)(=O)O)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 2-[2-(benzotriazol-2-yl)-4-(2-methylheptan-2-yl)phenyl]benzenesulfonic acid?
The InChIKey is MMHPJKSOTFRHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-4-5-10-17-26(2,3)19-15-16-20(21-11-6-9-14-25(21)33(30,31)32)24(18-19)29-27-22-12-7-8-13-23(22)28-29/h6-9,11-16,18H,4-5,10,17H2,1-3H3,(H,30,31,32).
What are the key properties of 2-[2-(benzotriazol-2-yl)-4-(2-methylheptan-2-yl)phenyl]benzenesulfonic acid?
2-[2-(benzotriazol-2-yl)-4-(2-methylheptan-2-yl)phenyl]benzenesulfonic acid has a molecular weight of 463.60 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzotriazol-2-yl)-4-(2-methylheptan-2-yl)phenyl]benzenesulfonic acid is sourced from PubChem (CID 19371834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).