methyl 4-chlorosulfonyl-3-methoxybenzoate

C9H9ClO5S — CID 23364278

IUPACmethyl 4-chlorosulfonyl-3-methoxybenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Cl)c(OC)c1
InChIInChI=1S/C9H9ClO5S/c1-14-7-5-6(9(11)15-2)3-4-8(7)16(10,12)13/h3-5H,1-2H3
InChIKeyPUJYXVAATTZGRU-UHFFFAOYSA-N
MW264.69 g/mol
LogP1.41
Rot. Bonds3

About methyl 4-chlorosulfonyl-3-methoxybenzoate

methyl 4-chlorosulfonyl-3-methoxybenzoate (PubChem CID 23364278) has the molecular formula C9H9ClO5S and a molecular weight of 264.69 g/mol. Its IUPAC name is methyl 4-chlorosulfonyl-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-chlorosulfonyl-3-methoxybenzoate
PubChem CID23364278
Molecular FormulaC9H9ClO5S
Molecular Weight264.69 g/mol
Exact Mass263.99
IUPAC Namemethyl 4-chlorosulfonyl-3-methoxybenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Cl)c(OC)c1
InChIInChI=1S/C9H9ClO5S/c1-14-7-5-6(9(11)15-2)3-4-8(7)16(10,12)13/h3-5H,1-2H3
InChIKeyPUJYXVAATTZGRU-UHFFFAOYSA-N
XLogP1.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.69
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-chlorosulfonyl-3-methoxybenzoate 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 4-chlorosulfonyl-3-methoxybenzoate?
The IUPAC name of methyl 4-chlorosulfonyl-3-methoxybenzoate (CID 23364278) is methyl 4-chlorosulfonyl-3-methoxybenzoate.
What is the SMILES notation for methyl 4-chlorosulfonyl-3-methoxybenzoate?
The canonical SMILES for methyl 4-chlorosulfonyl-3-methoxybenzoate is COC(=O)c1ccc(S(=O)(=O)Cl)c(OC)c1.
What is the InChIKey of methyl 4-chlorosulfonyl-3-methoxybenzoate?
The InChIKey is PUJYXVAATTZGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO5S/c1-14-7-5-6(9(11)15-2)3-4-8(7)16(10,12)13/h3-5H,1-2H3.
What are the key properties of methyl 4-chlorosulfonyl-3-methoxybenzoate?
methyl 4-chlorosulfonyl-3-methoxybenzoate has a molecular weight of 264.69 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chlorosulfonyl-3-methoxybenzoate is sourced from PubChem (CID 23364278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).