decyl 4-methylbenzenesulfonate

C17H28O3S — CID 13096002

IUPACdecyl 4-methylbenzenesulfonate
SMILESCCCCCCCCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H28O3S/c1-3-4-5-6-7-8-9-10-15-20-21(18,19)17-13-11-16(2)12-14-17/h11-14H,3-10,15H2,1-2H3
InChIKeyFHATWFATOZTOKS-UHFFFAOYSA-N
MW312.47 g/mol
LogP4.84
Rot. Bonds11

About decyl 4-methylbenzenesulfonate

decyl 4-methylbenzenesulfonate (PubChem CID 13096002) has the molecular formula C17H28O3S and a molecular weight of 312.47 g/mol. Its IUPAC name is decyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Namedecyl 4-methylbenzenesulfonate
PubChem CID13096002
Molecular FormulaC17H28O3S
Molecular Weight312.47 g/mol
Exact Mass312.18
IUPAC Namedecyl 4-methylbenzenesulfonate
SMILESCCCCCCCCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H28O3S/c1-3-4-5-6-7-8-9-10-15-20-21(18,19)17-13-11-16(2)12-14-17/h11-14H,3-10,15H2,1-2H3
InChIKeyFHATWFATOZTOKS-UHFFFAOYSA-N
XLogP4.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.47
LogP ≤ 54.84
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 4-methylbenzenesulfonate 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 4-methylbenzenesulfonate?
The IUPAC name of decyl 4-methylbenzenesulfonate (CID 13096002) is decyl 4-methylbenzenesulfonate.
What is the SMILES notation for decyl 4-methylbenzenesulfonate?
The canonical SMILES for decyl 4-methylbenzenesulfonate is CCCCCCCCCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of decyl 4-methylbenzenesulfonate?
The InChIKey is FHATWFATOZTOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3S/c1-3-4-5-6-7-8-9-10-15-20-21(18,19)17-13-11-16(2)12-14-17/h11-14H,3-10,15H2,1-2H3.
What are the key properties of decyl 4-methylbenzenesulfonate?
decyl 4-methylbenzenesulfonate has a molecular weight of 312.47 g/mol, XLogP of 4.84, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 4-methylbenzenesulfonate is sourced from PubChem (CID 13096002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).