decyl 3-methylbenzenesulfonate

C17H28O3S — CID 174294135

IUPACdecyl 3-methylbenzenesulfonate
SMILESCCCCCCCCCCOS(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C17H28O3S/c1-3-4-5-6-7-8-9-10-14-20-21(18,19)17-13-11-12-16(2)15-17/h11-13,15H,3-10,14H2,1-2H3
InChIKeyYETRHVQUQFLNAB-UHFFFAOYSA-N
MW312.47 g/mol
LogP4.84
Rot. Bonds11

About decyl 3-methylbenzenesulfonate

decyl 3-methylbenzenesulfonate (PubChem CID 174294135) has the molecular formula C17H28O3S and a molecular weight of 312.47 g/mol. Its IUPAC name is decyl 3-methylbenzenesulfonate.

Molecular Properties

Compound Namedecyl 3-methylbenzenesulfonate
PubChem CID174294135
Molecular FormulaC17H28O3S
Molecular Weight312.47 g/mol
Exact Mass312.18
IUPAC Namedecyl 3-methylbenzenesulfonate
SMILESCCCCCCCCCCOS(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C17H28O3S/c1-3-4-5-6-7-8-9-10-14-20-21(18,19)17-13-11-12-16(2)15-17/h11-13,15H,3-10,14H2,1-2H3
InChIKeyYETRHVQUQFLNAB-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 3-methylbenzenesulfonate 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

dibutyl benzene-1,3-disulfonate
CID 139702267
CID 157196428
CID 157196428
CID 161209831
CID 161209831
CID 159146829
CID 159146829
CID 172858891
CID 172858891
hexadecyl benzenesulfonate
CID 5238354
azane;tetradecyl benzenesulfonate
CID 87099151
lithium;dodecyl benzenesulfonate;hydride
CID 173012007
CID 162312905
CID 162312905
alumane;dodecyl benzenesulfonate
CID 173065737
azane;dodecyl benzenesulfonate
CID 172704339
azane;octyl benzenesulfonate
CID 166707039

Frequently Asked Questions

What is the IUPAC name of decyl 3-methylbenzenesulfonate?
The IUPAC name of decyl 3-methylbenzenesulfonate (CID 174294135) is decyl 3-methylbenzenesulfonate.
What is the SMILES notation for decyl 3-methylbenzenesulfonate?
The canonical SMILES for decyl 3-methylbenzenesulfonate is CCCCCCCCCCOS(=O)(=O)c1cccc(C)c1.
What is the InChIKey of decyl 3-methylbenzenesulfonate?
The InChIKey is YETRHVQUQFLNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3S/c1-3-4-5-6-7-8-9-10-14-20-21(18,19)17-13-11-12-16(2)15-17/h11-13,15H,3-10,14H2,1-2H3.
What are the key properties of decyl 3-methylbenzenesulfonate?
decyl 3-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 3-methylbenzenesulfonate is sourced from PubChem (CID 174294135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).