4-chloro-2-methoxy-6-methylbenzenesulfonic acid

C8H9ClO4S — CID 175415665

IUPAC4-chloro-2-methoxy-6-methylbenzenesulfonic acid
SMILESCOc1cc(Cl)cc(C)c1S(=O)(=O)O
InChIInChI=1S/C8H9ClO4S/c1-5-3-6(9)4-7(13-2)8(5)14(10,11)12/h3-4H,1-2H3,(H,10,11,12)
InChIKeyICQOTJUIQRTFHE-UHFFFAOYSA-N
MW236.68 g/mol
LogP1.90
Rot. Bonds2

About 4-chloro-2-methoxy-6-methylbenzenesulfonic acid

4-chloro-2-methoxy-6-methylbenzenesulfonic acid (PubChem CID 175415665) has the molecular formula C8H9ClO4S and a molecular weight of 236.68 g/mol. Its IUPAC name is 4-chloro-2-methoxy-6-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-chloro-2-methoxy-6-methylbenzenesulfonic acid
PubChem CID175415665
Molecular FormulaC8H9ClO4S
Molecular Weight236.68 g/mol
Exact Mass235.99
IUPAC Name4-chloro-2-methoxy-6-methylbenzenesulfonic acid
SMILESCOc1cc(Cl)cc(C)c1S(=O)(=O)O
InChIInChI=1S/C8H9ClO4S/c1-5-3-6(9)4-7(13-2)8(5)14(10,11)12/h3-4H,1-2H3,(H,10,11,12)
InChIKeyICQOTJUIQRTFHE-UHFFFAOYSA-N
XLogP1.90
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.68
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methoxy-6-methylbenzenesulfonic acid?
The IUPAC name of 4-chloro-2-methoxy-6-methylbenzenesulfonic acid (CID 175415665) is 4-chloro-2-methoxy-6-methylbenzenesulfonic acid.
What is the SMILES notation for 4-chloro-2-methoxy-6-methylbenzenesulfonic acid?
The canonical SMILES for 4-chloro-2-methoxy-6-methylbenzenesulfonic acid is COc1cc(Cl)cc(C)c1S(=O)(=O)O.
What is the InChIKey of 4-chloro-2-methoxy-6-methylbenzenesulfonic acid?
The InChIKey is ICQOTJUIQRTFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO4S/c1-5-3-6(9)4-7(13-2)8(5)14(10,11)12/h3-4H,1-2H3,(H,10,11,12).
What are the key properties of 4-chloro-2-methoxy-6-methylbenzenesulfonic acid?
4-chloro-2-methoxy-6-methylbenzenesulfonic acid has a molecular weight of 236.68 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methoxy-6-methylbenzenesulfonic acid is sourced from PubChem (CID 175415665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).