ethyl 3-chlorosulfonyl-4,5-dimethoxybenzoate

C11H13ClO6S — CID 43436808

IUPACethyl 3-chlorosulfonyl-4,5-dimethoxybenzoate
SMILESCCOC(=O)c1cc(OC)c(OC)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C11H13ClO6S/c1-4-18-11(13)7-5-8(16-2)10(17-3)9(6-7)19(12,14)15/h5-6H,4H2,1-3H3
InChIKeyVYZMBDPVYOAYIR-UHFFFAOYSA-N
MW308.74 g/mol
LogP1.81
Rot. Bonds5

About ethyl 3-chlorosulfonyl-4,5-dimethoxybenzoate

ethyl 3-chlorosulfonyl-4,5-dimethoxybenzoate (PubChem CID 43436808) has the molecular formula C11H13ClO6S and a molecular weight of 308.74 g/mol. Its IUPAC name is ethyl 3-chlorosulfonyl-4,5-dimethoxybenzoate.

Molecular Properties

Compound Nameethyl 3-chlorosulfonyl-4,5-dimethoxybenzoate
PubChem CID43436808
Molecular FormulaC11H13ClO6S
Molecular Weight308.74 g/mol
Exact Mass308.01
IUPAC Nameethyl 3-chlorosulfonyl-4,5-dimethoxybenzoate
SMILESCCOC(=O)c1cc(OC)c(OC)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C11H13ClO6S/c1-4-18-11(13)7-5-8(16-2)10(17-3)9(6-7)19(12,14)15/h5-6H,4H2,1-3H3
InChIKeyVYZMBDPVYOAYIR-UHFFFAOYSA-N
XLogP1.81
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3-chlorosulfonyl-4,5-dimethoxybenzoate 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

butyl 3-chlorosulfonyl-4,5-dimethoxybenzoate
CID 65398645
ethyl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate
CID 43381750
propyl 3,4-dimethoxy-5-sulfamoylbenzoate
CID 65382015
2,3-dimethoxy-5-(pyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 65367398
(4-ethoxycarbonyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate
CID 7311951
ethyl 3,4,5-trimethoxybenzoate;1-iodo-2,3,4,5-tetramethylbenzene
CID 123134211
ethyl 4-methoxy-1-benzothiophene-6-carboxylate
CID 11459009
ethyl 3-chlorosulfonyl-4-(difluoromethoxy)benzoate
CID 43436785
iodomethyl 3,4,5-trimethoxybenzoate
CID 19866330
ethyl 7-bromo-4-methoxynaphthalene-2-carboxylate
CID 90202516
1-O-ethyl 4-O-methyl 2,6-dimethoxybenzene-1,4-dicarboxylate
CID 11402920
ethyl 3-chlorosulfonyl-5-methylsulfonylbenzoate
CID 43436771

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chlorosulfonyl-4,5-dimethoxybenzoate?
The IUPAC name of ethyl 3-chlorosulfonyl-4,5-dimethoxybenzoate (CID 43436808) is ethyl 3-chlorosulfonyl-4,5-dimethoxybenzoate.
What is the SMILES notation for ethyl 3-chlorosulfonyl-4,5-dimethoxybenzoate?
The canonical SMILES for ethyl 3-chlorosulfonyl-4,5-dimethoxybenzoate is CCOC(=O)c1cc(OC)c(OC)c(S(=O)(=O)Cl)c1.
What is the InChIKey of ethyl 3-chlorosulfonyl-4,5-dimethoxybenzoate?
The InChIKey is VYZMBDPVYOAYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO6S/c1-4-18-11(13)7-5-8(16-2)10(17-3)9(6-7)19(12,14)15/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 3-chlorosulfonyl-4,5-dimethoxybenzoate?
ethyl 3-chlorosulfonyl-4,5-dimethoxybenzoate has a molecular weight of 308.74 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chlorosulfonyl-4,5-dimethoxybenzoate is sourced from PubChem (CID 43436808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).