2-chloro-3,4-dimethoxybenzenesulfonic acid

C8H9ClO5S — CID 140533382

IUPAC2-chloro-3,4-dimethoxybenzenesulfonic acid
SMILESCOc1ccc(S(=O)(=O)O)c(Cl)c1OC
InChIInChI=1S/C8H9ClO5S/c1-13-5-3-4-6(15(10,11)12)7(9)8(5)14-2/h3-4H,1-2H3,(H,10,11,12)
InChIKeyUAZXOPFXUVNWAO-UHFFFAOYSA-N
MW252.67 g/mol
LogP1.60
Rot. Bonds3

About 2-chloro-3,4-dimethoxybenzenesulfonic acid

2-chloro-3,4-dimethoxybenzenesulfonic acid (PubChem CID 140533382) has the molecular formula C8H9ClO5S and a molecular weight of 252.67 g/mol. Its IUPAC name is 2-chloro-3,4-dimethoxybenzenesulfonic acid.

Molecular Properties

Compound Name2-chloro-3,4-dimethoxybenzenesulfonic acid
PubChem CID140533382
Molecular FormulaC8H9ClO5S
Molecular Weight252.67 g/mol
Exact Mass251.99
IUPAC Name2-chloro-3,4-dimethoxybenzenesulfonic acid
SMILESCOc1ccc(S(=O)(=O)O)c(Cl)c1OC
InChIInChI=1S/C8H9ClO5S/c1-13-5-3-4-6(15(10,11)12)7(9)8(5)14-2/h3-4H,1-2H3,(H,10,11,12)
InChIKeyUAZXOPFXUVNWAO-UHFFFAOYSA-N
XLogP1.60
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.67
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-3,4-dimethoxybenzenesulfonamide
CID 174958358
2-fluoro-3,4-dimethoxybenzenesulfonyl chloride
CID 84708317
2,6-dimethoxynaphthalene-1,5-disulfonic acid
CID 15186435
4-methoxybenzene-1,3-disulfonic acid
CID 54483925
2-hydroxy-3-methoxy-4-methylbenzenesulfonic acid
CID 21026705
potassium 2-hydroxy-3-methoxy-6-sulfobenzoate
CID 159562719
5-fluoro-2-methoxybenzenesulfonic acid;hydrochloride
CID 174820317
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-2,2-difluoroethanamine
CID 171247035
methyl (2S)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)acetate;hydrochloride
CID 171202030
5-(hydroxymethyl)-2-methoxybenzenesulfonic acid
CID 87294269
(1Z)-2-chloro-N-hydroxy-3,4-dimethoxybenzenecarboximidoyl chloride
CID 106892052
5-amino-2-chloro-4-methoxybenzenesulfonic acid
CID 154102437

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,4-dimethoxybenzenesulfonic acid?
The IUPAC name of 2-chloro-3,4-dimethoxybenzenesulfonic acid (CID 140533382) is 2-chloro-3,4-dimethoxybenzenesulfonic acid.
What is the SMILES notation for 2-chloro-3,4-dimethoxybenzenesulfonic acid?
The canonical SMILES for 2-chloro-3,4-dimethoxybenzenesulfonic acid is COc1ccc(S(=O)(=O)O)c(Cl)c1OC.
What is the InChIKey of 2-chloro-3,4-dimethoxybenzenesulfonic acid?
The InChIKey is UAZXOPFXUVNWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO5S/c1-13-5-3-4-6(15(10,11)12)7(9)8(5)14-2/h3-4H,1-2H3,(H,10,11,12).
What are the key properties of 2-chloro-3,4-dimethoxybenzenesulfonic acid?
2-chloro-3,4-dimethoxybenzenesulfonic acid has a molecular weight of 252.67 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,4-dimethoxybenzenesulfonic acid is sourced from PubChem (CID 140533382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).