methyl 3-chloro-5-chlorosulfonyl-4-methylbenzoate

C9H8Cl2O4S — CID 63194734

IUPACmethyl 3-chloro-5-chlorosulfonyl-4-methylbenzoate
SMILESCOC(=O)c1cc(Cl)c(C)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C9H8Cl2O4S/c1-5-7(10)3-6(9(12)15-2)4-8(5)16(11,13)14/h3-4H,1-2H3
InChIKeyFQJPREUPYYUQSQ-UHFFFAOYSA-N
MW283.13 g/mol
LogP2.36
Rot. Bonds2

About methyl 3-chloro-5-chlorosulfonyl-4-methylbenzoate

methyl 3-chloro-5-chlorosulfonyl-4-methylbenzoate (PubChem CID 63194734) has the molecular formula C9H8Cl2O4S and a molecular weight of 283.13 g/mol. Its IUPAC name is methyl 3-chloro-5-chlorosulfonyl-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-chloro-5-chlorosulfonyl-4-methylbenzoate
PubChem CID63194734
Molecular FormulaC9H8Cl2O4S
Molecular Weight283.13 g/mol
Exact Mass281.95
IUPAC Namemethyl 3-chloro-5-chlorosulfonyl-4-methylbenzoate
SMILESCOC(=O)c1cc(Cl)c(C)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C9H8Cl2O4S/c1-5-7(10)3-6(9(12)15-2)4-8(5)16(11,13)14/h3-4H,1-2H3
InChIKeyFQJPREUPYYUQSQ-UHFFFAOYSA-N
XLogP2.36
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.13
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-chloro-5-chlorosulfonyl-4-methylbenzoate 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 methyl 3-chloro-5-chlorosulfonyl-4-methylbenzoate?
The IUPAC name of methyl 3-chloro-5-chlorosulfonyl-4-methylbenzoate (CID 63194734) is methyl 3-chloro-5-chlorosulfonyl-4-methylbenzoate.
What is the SMILES notation for methyl 3-chloro-5-chlorosulfonyl-4-methylbenzoate?
The canonical SMILES for methyl 3-chloro-5-chlorosulfonyl-4-methylbenzoate is COC(=O)c1cc(Cl)c(C)c(S(=O)(=O)Cl)c1.
What is the InChIKey of methyl 3-chloro-5-chlorosulfonyl-4-methylbenzoate?
The InChIKey is FQJPREUPYYUQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2O4S/c1-5-7(10)3-6(9(12)15-2)4-8(5)16(11,13)14/h3-4H,1-2H3.
What are the key properties of methyl 3-chloro-5-chlorosulfonyl-4-methylbenzoate?
methyl 3-chloro-5-chlorosulfonyl-4-methylbenzoate has a molecular weight of 283.13 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-5-chlorosulfonyl-4-methylbenzoate is sourced from PubChem (CID 63194734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).