2-[2-(benzotriazol-2-yl)-4-(2-methylheptan-2-yl)-6-pentylphenyl]benzenesulfonic acid

C31H39N3O3S — CID 87935163

IUPAC2-[2-(benzotriazol-2-yl)-4-(2-methylheptan-2-yl)-6-pentylphenyl]benzenesulfonic acid
SMILESCCCCCc1cc(C(C)(C)CCCCC)cc(-n2nc3ccccc3n2)c1-c1ccccc1S(=O)(=O)O
InChIInChI=1S/C31H39N3O3S/c1-5-7-9-15-23-21-24(31(3,4)20-14-8-6-2)22-28(34-32-26-17-11-12-18-27(26)33-34)30(23)25-16-10-13-19-29(25)38(35,36)37/h10-13,16-19,21-22H,5-9,14-15,20H2,1-4H3,(H,35,36,37)
InChIKeyMDOQHZNPDCGXPR-UHFFFAOYSA-N
MW533.74 g/mol
LogP7.92
Rot. Bonds12

About 2-[2-(benzotriazol-2-yl)-4-(2-methylheptan-2-yl)-6-pentylphenyl]benzenesulfonic acid

2-[2-(benzotriazol-2-yl)-4-(2-methylheptan-2-yl)-6-pentylphenyl]benzenesulfonic acid (PubChem CID 87935163) has the molecular formula C31H39N3O3S and a molecular weight of 533.74 g/mol. Its IUPAC name is 2-[2-(benzotriazol-2-yl)-4-(2-methylheptan-2-yl)-6-pentylphenyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[2-(benzotriazol-2-yl)-4-(2-methylheptan-2-yl)-6-pentylphenyl]benzenesulfonic acid
PubChem CID87935163
Molecular FormulaC31H39N3O3S
Molecular Weight533.74 g/mol
Exact Mass533.27
IUPAC Name2-[2-(benzotriazol-2-yl)-4-(2-methylheptan-2-yl)-6-pentylphenyl]benzenesulfonic acid
SMILESCCCCCc1cc(C(C)(C)CCCCC)cc(-n2nc3ccccc3n2)c1-c1ccccc1S(=O)(=O)O
InChIInChI=1S/C31H39N3O3S/c1-5-7-9-15-23-21-24(31(3,4)20-14-8-6-2)22-28(34-32-26-17-11-12-18-27(26)33-34)30(23)25-16-10-13-19-29(25)38(35,36)37/h10-13,16-19,21-22H,5-9,14-15,20H2,1-4H3,(H,35,36,37)
InChIKeyMDOQHZNPDCGXPR-UHFFFAOYSA-N
XLogP7.92
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.74
LogP ≤ 57.92
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)phenyl]benzenesulfonic acid
CID 19371834
N-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2-methylheptan-2-yl)phenyl]methyl]-N,2-dimethylprop-2-enamide
CID 102001722
2-[3-[3-(benzotriazol-2-yl)-5-(2-methylheptan-2-yl)phenyl]-5-(2-methylheptan-2-yl)phenyl]benzotriazole
CID 70134658
2-dodecylbenzenesulfonic acid;methane
CID 160798835
1-amino-4-octyl-9,10-dioxoanthracene-2-sulfonic acid
CID 142727983
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
calcium;hydride;2-octylbenzenesulfonic acid
CID 175405346
lithium 2-dodecylbenzenesulfonic acid
CID 22564411
2-docosylbenzenesulfonic acid
CID 14818387
3-hexylazulene-1-sulfonic acid
CID 102439861
cadmium;2-dodecylbenzenesulfonic acid
CID 88779512
sodium 2-decylbenzenesulfonic acid
CID 23072893

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzotriazol-2-yl)-4-(2-methylheptan-2-yl)-6-pentylphenyl]benzenesulfonic acid?
The IUPAC name of 2-[2-(benzotriazol-2-yl)-4-(2-methylheptan-2-yl)-6-pentylphenyl]benzenesulfonic acid (CID 87935163) is 2-[2-(benzotriazol-2-yl)-4-(2-methylheptan-2-yl)-6-pentylphenyl]benzenesulfonic acid.
What is the SMILES notation for 2-[2-(benzotriazol-2-yl)-4-(2-methylheptan-2-yl)-6-pentylphenyl]benzenesulfonic acid?
The canonical SMILES for 2-[2-(benzotriazol-2-yl)-4-(2-methylheptan-2-yl)-6-pentylphenyl]benzenesulfonic acid is CCCCCc1cc(C(C)(C)CCCCC)cc(-n2nc3ccccc3n2)c1-c1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-[2-(benzotriazol-2-yl)-4-(2-methylheptan-2-yl)-6-pentylphenyl]benzenesulfonic acid?
The InChIKey is MDOQHZNPDCGXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O3S/c1-5-7-9-15-23-21-24(31(3,4)20-14-8-6-2)22-28(34-32-26-17-11-12-18-27(26)33-34)30(23)25-16-10-13-19-29(25)38(35,36)37/h10-13,16-19,21-22H,5-9,14-15,20H2,1-4H3,(H,35,36,37).
What are the key properties of 2-[2-(benzotriazol-2-yl)-4-(2-methylheptan-2-yl)-6-pentylphenyl]benzenesulfonic acid?
2-[2-(benzotriazol-2-yl)-4-(2-methylheptan-2-yl)-6-pentylphenyl]benzenesulfonic acid has a molecular weight of 533.74 g/mol, XLogP of 7.92, 12 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)-6-pentylphenyl]benzenesulfonic acid is sourced from PubChem (CID 87935163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).