2,4,5-trimethylbenzenesulfonyl fluoride

C9H11FO2S — CID 15741781

IUPAC2,4,5-trimethylbenzenesulfonyl fluoride
SMILESCc1cc(C)c(S(=O)(=O)F)cc1C
InChIInChI=1S/C9H11FO2S/c1-6-4-8(3)9(5-7(6)2)13(10,11)12/h4-5H,1-3H3
InChIKeyNDULBWPKVMBSOF-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.27
Rot. Bonds1

About 2,4,5-trimethylbenzenesulfonyl fluoride

2,4,5-trimethylbenzenesulfonyl fluoride (PubChem CID 15741781) has the molecular formula C9H11FO2S and a molecular weight of 202.25 g/mol. Its IUPAC name is 2,4,5-trimethylbenzenesulfonyl fluoride.

Molecular Properties

Compound Name2,4,5-trimethylbenzenesulfonyl fluoride
PubChem CID15741781
Molecular FormulaC9H11FO2S
Molecular Weight202.25 g/mol
Exact Mass202.05
IUPAC Name2,4,5-trimethylbenzenesulfonyl fluoride
SMILESCc1cc(C)c(S(=O)(=O)F)cc1C
InChIInChI=1S/C9H11FO2S/c1-6-4-8(3)9(5-7(6)2)13(10,11)12/h4-5H,1-3H3
InChIKeyNDULBWPKVMBSOF-UHFFFAOYSA-N
XLogP2.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,4,5-trimethylbenzenesulfonyl fluoride 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 2,4,5-trimethylbenzenesulfonyl fluoride?
The IUPAC name of 2,4,5-trimethylbenzenesulfonyl fluoride (CID 15741781) is 2,4,5-trimethylbenzenesulfonyl fluoride.
What is the SMILES notation for 2,4,5-trimethylbenzenesulfonyl fluoride?
The canonical SMILES for 2,4,5-trimethylbenzenesulfonyl fluoride is Cc1cc(C)c(S(=O)(=O)F)cc1C.
What is the InChIKey of 2,4,5-trimethylbenzenesulfonyl fluoride?
The InChIKey is NDULBWPKVMBSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FO2S/c1-6-4-8(3)9(5-7(6)2)13(10,11)12/h4-5H,1-3H3.
What are the key properties of 2,4,5-trimethylbenzenesulfonyl fluoride?
2,4,5-trimethylbenzenesulfonyl fluoride has a molecular weight of 202.25 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trimethylbenzenesulfonyl fluoride is sourced from PubChem (CID 15741781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).