3-chlorosulfonyl-4-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid

C11H9ClN2O6S — CID 82913683

IUPAC3-chlorosulfonyl-4-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid
SMILESN#CCNC(=O)COc1ccc(C(=O)O)cc1S(=O)(=O)Cl
InChIInChI=1S/C11H9ClN2O6S/c12-21(18,19)9-5-7(11(16)17)1-2-8(9)20-6-10(15)14-4-3-13/h1-2,5H,4,6H2,(H,14,15)(H,16,17)
InChIKeyANERTQWGUUURDI-UHFFFAOYSA-N
MW332.72 g/mol
LogP0.33
Rot. Bonds6

About 3-chlorosulfonyl-4-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid

3-chlorosulfonyl-4-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid (PubChem CID 82913683) has the molecular formula C11H9ClN2O6S and a molecular weight of 332.72 g/mol. Its IUPAC name is 3-chlorosulfonyl-4-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name3-chlorosulfonyl-4-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid
PubChem CID82913683
Molecular FormulaC11H9ClN2O6S
Molecular Weight332.72 g/mol
Exact Mass331.99
IUPAC Name3-chlorosulfonyl-4-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid
SMILESN#CCNC(=O)COc1ccc(C(=O)O)cc1S(=O)(=O)Cl
InChIInChI=1S/C11H9ClN2O6S/c12-21(18,19)9-5-7(11(16)17)1-2-8(9)20-6-10(15)14-4-3-13/h1-2,5H,4,6H2,(H,14,15)(H,16,17)
InChIKeyANERTQWGUUURDI-UHFFFAOYSA-N
XLogP0.33
TPSA133.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.72
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-chlorosulfonyl-4-(2-methoxyethoxy)benzoic acid
CID 43145264
3-chlorosulfonyl-4-heptoxybenzoic acid
CID 43327834
3-chlorosulfonyl-4-(3-methylbut-3-enoxy)benzoic acid
CID 114471834
5-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzenesulfonyl chloride
CID 82911879
N-(cyanomethyl)-2-(4-nitro-2-sulfamoylphenoxy)acetamide
CID 82913043
4-[(E)-3-chloroprop-2-enoxy]-3-chlorosulfonylbenzoic acid
CID 82909826
3-chlorosulfonyl-4-(3,3,3-trifluoropropoxy)benzoic acid
CID 64553954
4-(3-amino-2-methyl-3-oxopropoxy)-3-chlorosulfonylbenzoic acid
CID 82910320
N-(cyanomethyl)-2-(2,4-dimethylphenoxy)acetamide
CID 62399924
4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3-fluorobenzoic acid
CID 107689846
3-chlorosulfonyl-4-propan-2-yloxybenzoic acid
CID 43145265
3-chlorosulfonyl-4-(cyclobutylmethoxy)benzoic acid
CID 65458945

Frequently Asked Questions

What is the IUPAC name of 3-chlorosulfonyl-4-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid?
The IUPAC name of 3-chlorosulfonyl-4-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid (CID 82913683) is 3-chlorosulfonyl-4-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 3-chlorosulfonyl-4-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid?
The canonical SMILES for 3-chlorosulfonyl-4-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid is N#CCNC(=O)COc1ccc(C(=O)O)cc1S(=O)(=O)Cl.
What is the InChIKey of 3-chlorosulfonyl-4-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid?
The InChIKey is ANERTQWGUUURDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O6S/c12-21(18,19)9-5-7(11(16)17)1-2-8(9)20-6-10(15)14-4-3-13/h1-2,5H,4,6H2,(H,14,15)(H,16,17).
What are the key properties of 3-chlorosulfonyl-4-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid?
3-chlorosulfonyl-4-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid has a molecular weight of 332.72 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorosulfonyl-4-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 82913683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).