decyl 3-phenylbenzenesulfonate

C22H30O3S — CID 91206586

IUPACdecyl 3-phenylbenzenesulfonate
SMILESCCCCCCCCCCOS(=O)(=O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C22H30O3S/c1-2-3-4-5-6-7-8-12-18-25-26(23,24)22-17-13-16-21(19-22)20-14-10-9-11-15-20/h9-11,13-17,19H,2-8,12,18H2,1H3
InChIKeyPSIMZHFXMFFXQU-UHFFFAOYSA-N
MW374.55 g/mol
LogP6.20
Rot. Bonds12

About decyl 3-phenylbenzenesulfonate

decyl 3-phenylbenzenesulfonate (PubChem CID 91206586) has the molecular formula C22H30O3S and a molecular weight of 374.55 g/mol. Its IUPAC name is decyl 3-phenylbenzenesulfonate.

Molecular Properties

Compound Namedecyl 3-phenylbenzenesulfonate
PubChem CID91206586
Molecular FormulaC22H30O3S
Molecular Weight374.55 g/mol
Exact Mass374.19
IUPAC Namedecyl 3-phenylbenzenesulfonate
SMILESCCCCCCCCCCOS(=O)(=O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C22H30O3S/c1-2-3-4-5-6-7-8-12-18-25-26(23,24)22-17-13-16-21(19-22)20-14-10-9-11-15-20/h9-11,13-17,19H,2-8,12,18H2,1H3
InChIKeyPSIMZHFXMFFXQU-UHFFFAOYSA-N
XLogP6.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.55
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze decyl 3-phenylbenzenesulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of decyl 3-phenylbenzenesulfonate?
The IUPAC name of decyl 3-phenylbenzenesulfonate (CID 91206586) is decyl 3-phenylbenzenesulfonate.
What is the SMILES notation for decyl 3-phenylbenzenesulfonate?
The canonical SMILES for decyl 3-phenylbenzenesulfonate is CCCCCCCCCCOS(=O)(=O)c1cccc(-c2ccccc2)c1.
What is the InChIKey of decyl 3-phenylbenzenesulfonate?
The InChIKey is PSIMZHFXMFFXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O3S/c1-2-3-4-5-6-7-8-12-18-25-26(23,24)22-17-13-16-21(19-22)20-14-10-9-11-15-20/h9-11,13-17,19H,2-8,12,18H2,1H3.
What are the key properties of decyl 3-phenylbenzenesulfonate?
decyl 3-phenylbenzenesulfonate has a molecular weight of 374.55 g/mol, XLogP of 6.20, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 3-phenylbenzenesulfonate is sourced from PubChem (CID 91206586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).