methyl 5-chloro-2-methoxybenzenesulfonate

C8H9ClO4S — CID 89056294

IUPACmethyl 5-chloro-2-methoxybenzenesulfonate
SMILESCOc1ccc(Cl)cc1S(=O)(=O)OC
InChIInChI=1S/C8H9ClO4S/c1-12-7-4-3-6(9)5-8(7)14(10,11)13-2/h3-5H,1-2H3
InChIKeyDKQLLGPANOOVTD-UHFFFAOYSA-N
MW236.68 g/mol
LogP1.68
Rot. Bonds3

About methyl 5-chloro-2-methoxybenzenesulfonate

methyl 5-chloro-2-methoxybenzenesulfonate (PubChem CID 89056294) has the molecular formula C8H9ClO4S and a molecular weight of 236.68 g/mol. Its IUPAC name is methyl 5-chloro-2-methoxybenzenesulfonate.

Molecular Properties

Compound Namemethyl 5-chloro-2-methoxybenzenesulfonate
PubChem CID89056294
Molecular FormulaC8H9ClO4S
Molecular Weight236.68 g/mol
Exact Mass235.99
IUPAC Namemethyl 5-chloro-2-methoxybenzenesulfonate
SMILESCOc1ccc(Cl)cc1S(=O)(=O)OC
InChIInChI=1S/C8H9ClO4S/c1-12-7-4-3-6(9)5-8(7)14(10,11)13-2/h3-5H,1-2H3
InChIKeyDKQLLGPANOOVTD-UHFFFAOYSA-N
XLogP1.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.68
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 5-chloro-2-methoxybenzenesulfonate 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

CID 70601990
CID 70601990
2-(5-chloro-2-methoxyphenyl)sulfonylpropan-2-amine
CID 117036237
5-chloro-N-hydroxy-2-methoxybenzenesulfonamide
CID 82083952
(4-ethylphenyl) 5-chloro-2-methoxybenzenesulfonate
CID 39845883
(4-chlorophenyl) 2,5-dimethoxybenzenesulfonate
CID 26946259
5-chloro-N-(5-chloro-2-methoxyphenyl)-2-methoxybenzenesulfonamide
CID 1326389
1-(5-chloro-2-methoxyphenyl)sulfonyl-2,5-dihydropyrrole
CID 3291316
5-chloro-N-(4-chlorophenyl)-2-methoxy-N-methylbenzenesulfonamide
CID 3517707
5-chloro-2-methoxy-N-propylbenzenesulfonamide
CID 2234484
1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine
CID 757936
5-chloro-N-(3,4-dimethoxyphenyl)-2-methoxybenzenesulfonamide
CID 3706982
4-chloro-2-methoxybenzenesulfonyl chloride
CID 15725376

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-methoxybenzenesulfonate?
The IUPAC name of methyl 5-chloro-2-methoxybenzenesulfonate (CID 89056294) is methyl 5-chloro-2-methoxybenzenesulfonate.
What is the SMILES notation for methyl 5-chloro-2-methoxybenzenesulfonate?
The canonical SMILES for methyl 5-chloro-2-methoxybenzenesulfonate is COc1ccc(Cl)cc1S(=O)(=O)OC.
What is the InChIKey of methyl 5-chloro-2-methoxybenzenesulfonate?
The InChIKey is DKQLLGPANOOVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO4S/c1-12-7-4-3-6(9)5-8(7)14(10,11)13-2/h3-5H,1-2H3.
What are the key properties of methyl 5-chloro-2-methoxybenzenesulfonate?
methyl 5-chloro-2-methoxybenzenesulfonate has a molecular weight of 236.68 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-methoxybenzenesulfonate is sourced from PubChem (CID 89056294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).