(2-chloro-5-methoxycarbonyl-4-methylphenyl)methanesulfinic acid

C10H11ClO4S — CID 174329673

IUPAC(2-chloro-5-methoxycarbonyl-4-methylphenyl)methanesulfinic acid
SMILESCOC(=O)c1cc(CS(=O)O)c(Cl)cc1C
InChIInChI=1S/C10H11ClO4S/c1-6-3-9(11)7(5-16(13)14)4-8(6)10(12)15-2/h3-4H,5H2,1-2H3,(H,13,14)
InChIKeyBICQCJOVOKDJSK-UHFFFAOYSA-N
MW262.71 g/mol
LogP2.16
Rot. Bonds3

About (2-chloro-5-methoxycarbonyl-4-methylphenyl)methanesulfinic acid

(2-chloro-5-methoxycarbonyl-4-methylphenyl)methanesulfinic acid (PubChem CID 174329673) has the molecular formula C10H11ClO4S and a molecular weight of 262.71 g/mol. Its IUPAC name is (2-chloro-5-methoxycarbonyl-4-methylphenyl)methanesulfinic acid.

Molecular Properties

Compound Name(2-chloro-5-methoxycarbonyl-4-methylphenyl)methanesulfinic acid
PubChem CID174329673
Molecular FormulaC10H11ClO4S
Molecular Weight262.71 g/mol
Exact Mass262.01
IUPAC Name(2-chloro-5-methoxycarbonyl-4-methylphenyl)methanesulfinic acid
SMILESCOC(=O)c1cc(CS(=O)O)c(Cl)cc1C
InChIInChI=1S/C10H11ClO4S/c1-6-3-9(11)7(5-16(13)14)4-8(6)10(12)15-2/h3-4H,5H2,1-2H3,(H,13,14)
InChIKeyBICQCJOVOKDJSK-UHFFFAOYSA-N
XLogP2.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.71
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(2-hydroxyethyl)-2,4-dimethylbenzoate
CID 117297589
methyl 5-chloro-2-methyl-4-(2-phenoxyethyl)benzoate
CID 126751751
methyl 2-[(3,4-dichlorophenyl)sulfinylmethyl]benzoate
CID 82956938
dimethyl 4-(2-chlorophenyl)-6-methylbenzene-1,3-dicarboxylate
CID 174705944
methyl 4-fluoro-5-(2-hydroxyethyl)-2-methylbenzoate
CID 117302808
methyl 5-(chloromethyl)-4-(difluoromethoxy)-2-methylbenzoate
CID 171019397
methyl 4-cyano-5-(hydroxymethyl)-2-methylbenzoate
CID 131589845
methyl 2-chloro-4-ethylsulfinylbenzoate
CID 118419411
methyl 4-bromo-2-chloro-5-ethylbenzoate
CID 130064473
4-chloro-5-(2-hydroxyethyl)-2-methylbenzamide
CID 68604884
methyl 2-[(2-chlorophenyl)methylsulfinylmethyl]benzoate
CID 103289225
methyl 2-chloro-5-ethyl-6-methylpyridine-3-carboxylate
CID 15228412

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-methoxycarbonyl-4-methylphenyl)methanesulfinic acid?
The IUPAC name of (2-chloro-5-methoxycarbonyl-4-methylphenyl)methanesulfinic acid (CID 174329673) is (2-chloro-5-methoxycarbonyl-4-methylphenyl)methanesulfinic acid.
What is the SMILES notation for (2-chloro-5-methoxycarbonyl-4-methylphenyl)methanesulfinic acid?
The canonical SMILES for (2-chloro-5-methoxycarbonyl-4-methylphenyl)methanesulfinic acid is COC(=O)c1cc(CS(=O)O)c(Cl)cc1C.
What is the InChIKey of (2-chloro-5-methoxycarbonyl-4-methylphenyl)methanesulfinic acid?
The InChIKey is BICQCJOVOKDJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO4S/c1-6-3-9(11)7(5-16(13)14)4-8(6)10(12)15-2/h3-4H,5H2,1-2H3,(H,13,14).
What are the key properties of (2-chloro-5-methoxycarbonyl-4-methylphenyl)methanesulfinic acid?
(2-chloro-5-methoxycarbonyl-4-methylphenyl)methanesulfinic acid has a molecular weight of 262.71 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-methoxycarbonyl-4-methylphenyl)methanesulfinic acid is sourced from PubChem (CID 174329673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).