3-formyl-5-methoxy-4-methylbenzenesulfonyl chloride

C9H9ClO4S — CID 171022027

IUPAC3-formyl-5-methoxy-4-methylbenzenesulfonyl chloride
SMILESCOc1cc(S(=O)(=O)Cl)cc(C=O)c1C
InChIInChI=1S/C9H9ClO4S/c1-6-7(5-11)3-8(15(10,12)13)4-9(6)14-2/h3-5H,1-2H3
InChIKeyPBSZXACDKQLCHK-UHFFFAOYSA-N
MW248.69 g/mol
LogP1.74
Rot. Bonds3

About 3-formyl-5-methoxy-4-methylbenzenesulfonyl chloride

3-formyl-5-methoxy-4-methylbenzenesulfonyl chloride (PubChem CID 171022027) has the molecular formula C9H9ClO4S and a molecular weight of 248.69 g/mol. Its IUPAC name is 3-formyl-5-methoxy-4-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-formyl-5-methoxy-4-methylbenzenesulfonyl chloride
PubChem CID171022027
Molecular FormulaC9H9ClO4S
Molecular Weight248.69 g/mol
Exact Mass247.99
IUPAC Name3-formyl-5-methoxy-4-methylbenzenesulfonyl chloride
SMILESCOc1cc(S(=O)(=O)Cl)cc(C=O)c1C
InChIInChI=1S/C9H9ClO4S/c1-6-7(5-11)3-8(15(10,12)13)4-9(6)14-2/h3-5H,1-2H3
InChIKeyPBSZXACDKQLCHK-UHFFFAOYSA-N
XLogP1.74
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.69
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-trimethoxybenzenesulfonyl chloride
CID 15196158
3,5-dimethoxy-2-methylbenzaldehyde
CID 10214428
3-hydroxy-5-methoxy-4-methylphthalaldehyde
CID 86129442
methyl 4-chlorosulfonyl-2-formylbenzoate
CID 145116648
4-chloro-5-methoxy-2-methylbenzaldehyde
CID 84769512
N-tert-butyl-3-formyl-4-methoxybenzenesulfonamide
CID 22007151
ethane;2,4,5-trimethoxybenzaldehyde
CID 144606441
6,7-dimethoxynaphthalene-2-sulfonyl chloride
CID 14457754
3-iodo-4-methoxybenzenesulfonyl chloride
CID 4961876
3-methoxy-4-(4-methylimidazol-1-yl)benzenesulfonyl chloride
CID 59591064
(2-hydroxy-4-methoxy-3,6-dimethylphenyl)methanesulfonyl chloride
CID 117416230
(2-formyl-3,5-dimethoxy-6-methylphenyl) acetate
CID 131861598

Frequently Asked Questions

What is the IUPAC name of 3-formyl-5-methoxy-4-methylbenzenesulfonyl chloride?
The IUPAC name of 3-formyl-5-methoxy-4-methylbenzenesulfonyl chloride (CID 171022027) is 3-formyl-5-methoxy-4-methylbenzenesulfonyl chloride.
What is the SMILES notation for 3-formyl-5-methoxy-4-methylbenzenesulfonyl chloride?
The canonical SMILES for 3-formyl-5-methoxy-4-methylbenzenesulfonyl chloride is COc1cc(S(=O)(=O)Cl)cc(C=O)c1C.
What is the InChIKey of 3-formyl-5-methoxy-4-methylbenzenesulfonyl chloride?
The InChIKey is PBSZXACDKQLCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO4S/c1-6-7(5-11)3-8(15(10,12)13)4-9(6)14-2/h3-5H,1-2H3.
What are the key properties of 3-formyl-5-methoxy-4-methylbenzenesulfonyl chloride?
3-formyl-5-methoxy-4-methylbenzenesulfonyl chloride has a molecular weight of 248.69 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-5-methoxy-4-methylbenzenesulfonyl chloride is sourced from PubChem (CID 171022027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).