tert-butyl 3-chlorosulfonyl-2,4,6-trimethylbenzoate

C14H19ClO4S — CID 65397126

IUPACtert-butyl 3-chlorosulfonyl-2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(S(=O)(=O)Cl)c(C)c1C(=O)OC(C)(C)C
InChIInChI=1S/C14H19ClO4S/c1-8-7-9(2)12(20(15,17)18)10(3)11(8)13(16)19-14(4,5)6/h7H,1-6H3
InChIKeyQGARVABFOCMQII-UHFFFAOYSA-N
MW318.82 g/mol
LogP3.49
Rot. Bonds2

About tert-butyl 3-chlorosulfonyl-2,4,6-trimethylbenzoate

tert-butyl 3-chlorosulfonyl-2,4,6-trimethylbenzoate (PubChem CID 65397126) has the molecular formula C14H19ClO4S and a molecular weight of 318.82 g/mol. Its IUPAC name is tert-butyl 3-chlorosulfonyl-2,4,6-trimethylbenzoate.

Molecular Properties

Compound Nametert-butyl 3-chlorosulfonyl-2,4,6-trimethylbenzoate
PubChem CID65397126
Molecular FormulaC14H19ClO4S
Molecular Weight318.82 g/mol
Exact Mass318.07
IUPAC Nametert-butyl 3-chlorosulfonyl-2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(S(=O)(=O)Cl)c(C)c1C(=O)OC(C)(C)C
InChIInChI=1S/C14H19ClO4S/c1-8-7-9(2)12(20(15,17)18)10(3)11(8)13(16)19-14(4,5)6/h7H,1-6H3
InChIKeyQGARVABFOCMQII-UHFFFAOYSA-N
XLogP3.49
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.82
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-chlorosulfonyl-2,4,6-trimethylbenzoate 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 tert-butyl 3-chlorosulfonyl-2,4,6-trimethylbenzoate?
The IUPAC name of tert-butyl 3-chlorosulfonyl-2,4,6-trimethylbenzoate (CID 65397126) is tert-butyl 3-chlorosulfonyl-2,4,6-trimethylbenzoate.
What is the SMILES notation for tert-butyl 3-chlorosulfonyl-2,4,6-trimethylbenzoate?
The canonical SMILES for tert-butyl 3-chlorosulfonyl-2,4,6-trimethylbenzoate is Cc1cc(C)c(S(=O)(=O)Cl)c(C)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-chlorosulfonyl-2,4,6-trimethylbenzoate?
The InChIKey is QGARVABFOCMQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO4S/c1-8-7-9(2)12(20(15,17)18)10(3)11(8)13(16)19-14(4,5)6/h7H,1-6H3.
What are the key properties of tert-butyl 3-chlorosulfonyl-2,4,6-trimethylbenzoate?
tert-butyl 3-chlorosulfonyl-2,4,6-trimethylbenzoate has a molecular weight of 318.82 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-chlorosulfonyl-2,4,6-trimethylbenzoate is sourced from PubChem (CID 65397126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).