methyl 4-chlorosulfonyl-2-formylbenzoate

C9H7ClO5S — CID 145116648

IUPACmethyl 4-chlorosulfonyl-2-formylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Cl)cc1C=O
InChIInChI=1S/C9H7ClO5S/c1-15-9(12)8-3-2-7(16(10,13)14)4-6(8)5-11/h2-5H,1H3
InChIKeyDSQLBDRLDMGJEX-UHFFFAOYSA-N
MW262.67 g/mol
LogP1.21
Rot. Bonds3

About methyl 4-chlorosulfonyl-2-formylbenzoate

methyl 4-chlorosulfonyl-2-formylbenzoate (PubChem CID 145116648) has the molecular formula C9H7ClO5S and a molecular weight of 262.67 g/mol. Its IUPAC name is methyl 4-chlorosulfonyl-2-formylbenzoate.

Molecular Properties

Compound Namemethyl 4-chlorosulfonyl-2-formylbenzoate
PubChem CID145116648
Molecular FormulaC9H7ClO5S
Molecular Weight262.67 g/mol
Exact Mass261.97
IUPAC Namemethyl 4-chlorosulfonyl-2-formylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Cl)cc1C=O
InChIInChI=1S/C9H7ClO5S/c1-15-9(12)8-3-2-7(16(10,13)14)4-6(8)5-11/h2-5H,1H3
InChIKeyDSQLBDRLDMGJEX-UHFFFAOYSA-N
XLogP1.21
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.67
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-chlorosulfonyl-2-methylbenzoate
CID 54594899
methyl 4-chlorosulfonyl-2-cyanobenzoate
CID 86630783
methyl 5-chlorosulfonyl-2-methoxybenzoate
CID 43436733
methyl 5-chlorosulfonyl-2-methylsulfanylbenzoate
CID 86075086
methyl 4-formylnaphthalene-1-carboxylate
CID 10330854
2,5-diformyl-4-methoxycarbonylbenzoic acid;methoxymethane
CID 176556695
methoxymethane;methyl 3,6,7-triformylnaphthalene-2-carboxylate
CID 144983878
methyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 43436740
methyl 2-chloro-4-cyano-3-formylbenzoate
CID 131450638
methyl 2-formyl-5-[3-(3-formyl-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 171810891
methyl 4-fluoro-2-formyl-5-nitrobenzoate
CID 171010714
methyl 5-chlorosulfonyl-2-hydroxy-3-methylbenzoate
CID 87968213

Frequently Asked Questions

What is the IUPAC name of methyl 4-chlorosulfonyl-2-formylbenzoate?
The IUPAC name of methyl 4-chlorosulfonyl-2-formylbenzoate (CID 145116648) is methyl 4-chlorosulfonyl-2-formylbenzoate.
What is the SMILES notation for methyl 4-chlorosulfonyl-2-formylbenzoate?
The canonical SMILES for methyl 4-chlorosulfonyl-2-formylbenzoate is COC(=O)c1ccc(S(=O)(=O)Cl)cc1C=O.
What is the InChIKey of methyl 4-chlorosulfonyl-2-formylbenzoate?
The InChIKey is DSQLBDRLDMGJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO5S/c1-15-9(12)8-3-2-7(16(10,13)14)4-6(8)5-11/h2-5H,1H3.
What are the key properties of methyl 4-chlorosulfonyl-2-formylbenzoate?
methyl 4-chlorosulfonyl-2-formylbenzoate has a molecular weight of 262.67 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chlorosulfonyl-2-formylbenzoate is sourced from PubChem (CID 145116648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).