propyl 3,5-dimethylbenzenesulfonate

C11H16O3S — CID 139720077

IUPACpropyl 3,5-dimethylbenzenesulfonate
SMILESCCCOS(=O)(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C11H16O3S/c1-4-5-14-15(12,13)11-7-9(2)6-10(3)8-11/h6-8H,4-5H2,1-3H3
InChIKeyFRRXQCMFMJSKGW-UHFFFAOYSA-N
MW228.31 g/mol
LogP2.42
Rot. Bonds4

About propyl 3,5-dimethylbenzenesulfonate

propyl 3,5-dimethylbenzenesulfonate (PubChem CID 139720077) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is propyl 3,5-dimethylbenzenesulfonate.

Molecular Properties

Compound Namepropyl 3,5-dimethylbenzenesulfonate
PubChem CID139720077
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Namepropyl 3,5-dimethylbenzenesulfonate
SMILESCCCOS(=O)(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C11H16O3S/c1-4-5-14-15(12,13)11-7-9(2)6-10(3)8-11/h6-8H,4-5H2,1-3H3
InChIKeyFRRXQCMFMJSKGW-UHFFFAOYSA-N
XLogP2.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze propyl 3,5-dimethylbenzenesulfonate 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

propyl 4-hydroxy-3,5-dimethylbenzenesulfonate
CID 175309410
2-methylpropyl 3,5-dimethylbenzenesulfonate
CID 139720098
1-(18F)fluoropropane;propyl 4-methylbenzenesulfonate
CID 161058369
triethylsilyl 3,5-dimethylbenzenesulfonate
CID 21102988
propyl 3-(dimethylamino)-4-methylbenzenesulfonate
CID 174903309
decyl 3-methylbenzenesulfonate
CID 174294135
tributylsilyl 3,5-dimethylbenzenesulfonate
CID 21102981
propyl 3-chlorobenzenesulfonate
CID 71397620
propyl 3-propylbenzenesulfonate
CID 139720072
3-methylhexyl 4-methylbenzenesulfonate
CID 126653176
propyl 3-(dimethylamino)benzenesulfonate
CID 175275570
propyl 3-(2-methoxyethoxy)-4-methylbenzenesulfonate
CID 175217951

Frequently Asked Questions

What is the IUPAC name of propyl 3,5-dimethylbenzenesulfonate?
The IUPAC name of propyl 3,5-dimethylbenzenesulfonate (CID 139720077) is propyl 3,5-dimethylbenzenesulfonate.
What is the SMILES notation for propyl 3,5-dimethylbenzenesulfonate?
The canonical SMILES for propyl 3,5-dimethylbenzenesulfonate is CCCOS(=O)(=O)c1cc(C)cc(C)c1.
What is the InChIKey of propyl 3,5-dimethylbenzenesulfonate?
The InChIKey is FRRXQCMFMJSKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S/c1-4-5-14-15(12,13)11-7-9(2)6-10(3)8-11/h6-8H,4-5H2,1-3H3.
What are the key properties of propyl 3,5-dimethylbenzenesulfonate?
propyl 3,5-dimethylbenzenesulfonate has a molecular weight of 228.31 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3,5-dimethylbenzenesulfonate is sourced from PubChem (CID 139720077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).