4-methylbenzenesulfonic acid;11-phenylundec-8-en-1-ol

C24H34O4S — CID 86133811

IUPAC4-methylbenzenesulfonic acid;11-phenylundec-8-en-1-ol
SMILESCc1ccc(S(=O)(=O)O)cc1.OCCCCCCCC=CCCc1ccccc1
InChIInChI=1S/C17H26O.C7H8O3S/c18-16-12-7-5-3-1-2-4-6-9-13-17-14-10-8-11-15-17;1-6-2-4-7(5-3-6)11(8,9)10/h4,6,8,10-11,14-15,18H,1-3,5,7,9,12-13,16H2;2-5H,1H3,(H,8,9,10)
InChIKeyIVYBIIFCSJWQEJ-UHFFFAOYSA-N
MW418.60 g/mol
LogP5.75
Rot. Bonds11

About 4-methylbenzenesulfonic acid;11-phenylundec-8-en-1-ol

4-methylbenzenesulfonic acid;11-phenylundec-8-en-1-ol (PubChem CID 86133811) has the molecular formula C24H34O4S and a molecular weight of 418.60 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;11-phenylundec-8-en-1-ol.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;11-phenylundec-8-en-1-ol
PubChem CID86133811
Molecular FormulaC24H34O4S
Molecular Weight418.60 g/mol
Exact Mass418.22
IUPAC Name4-methylbenzenesulfonic acid;11-phenylundec-8-en-1-ol
SMILESCc1ccc(S(=O)(=O)O)cc1.OCCCCCCCC=CCCc1ccccc1
InChIInChI=1S/C17H26O.C7H8O3S/c18-16-12-7-5-3-1-2-4-6-9-13-17-14-10-8-11-15-17;1-6-2-4-7(5-3-6)11(8,9)10/h4,6,8,10-11,14-15,18H,1-3,5,7,9,12-13,16H2;2-5H,1H3,(H,8,9,10)
InChIKeyIVYBIIFCSJWQEJ-UHFFFAOYSA-N
XLogP5.75
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.60
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methylbenzenesulfonic acid;11-phenylundec-8-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methylbenzenesulfonic acid;undecan-1-ol
CID 71361989
2-[2-hydroxyethyl-[(Z)-nonadec-10-enyl]amino]ethanol;4-methylbenzenesulfonic acid
CID 88515557
4-[(Z)-dodec-6-enyl]benzenesulfonic acid
CID 138394953
benzene;4-methylbenzenesulfonic acid
CID 22637252
4-methylbenzenesulfonic acid;5-methylhex-4-en-1-ol
CID 71392567
methanesulfonic acid;4-phenylbutan-1-ol
CID 71375764
4-methylbenzenesulfonic acid;2-(2-phenylmethoxyethoxy)ethanol
CID 86136582
4-methylbenzenesulfonic acid;3-trimethylsilylpropan-1-ol
CID 71319867
4-methylbenzenesulfonic acid
CID 157221593
4-(4-methylphenyl)butan-1-ol;toluene
CID 70134596
azulene;4-methylbenzenesulfonic acid
CID 172756596
11-phenylundec-1-ene-1-sulfonic acid
CID 54264801

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;11-phenylundec-8-en-1-ol?
The IUPAC name of 4-methylbenzenesulfonic acid;11-phenylundec-8-en-1-ol (CID 86133811) is 4-methylbenzenesulfonic acid;11-phenylundec-8-en-1-ol.
What is the SMILES notation for 4-methylbenzenesulfonic acid;11-phenylundec-8-en-1-ol?
The canonical SMILES for 4-methylbenzenesulfonic acid;11-phenylundec-8-en-1-ol is Cc1ccc(S(=O)(=O)O)cc1.OCCCCCCCC=CCCc1ccccc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;11-phenylundec-8-en-1-ol?
The InChIKey is IVYBIIFCSJWQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O.C7H8O3S/c18-16-12-7-5-3-1-2-4-6-9-13-17-14-10-8-11-15-17;1-6-2-4-7(5-3-6)11(8,9)10/h4,6,8,10-11,14-15,18H,1-3,5,7,9,12-13,16H2;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;11-phenylundec-8-en-1-ol?
4-methylbenzenesulfonic acid;11-phenylundec-8-en-1-ol has a molecular weight of 418.60 g/mol, XLogP of 5.75, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;11-phenylundec-8-en-1-ol is sourced from PubChem (CID 86133811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).