3,6-dichloro-2-(prop-2-enylsulfonylamino)benzoic acid

C10H9Cl2NO4S — CID 107049593

IUPAC3,6-dichloro-2-(prop-2-enylsulfonylamino)benzoic acid
SMILESC=CCS(=O)(=O)Nc1c(Cl)ccc(Cl)c1C(=O)O
InChIInChI=1S/C10H9Cl2NO4S/c1-2-5-18(16,17)13-9-7(12)4-3-6(11)8(9)10(14)15/h2-4,13H,1,5H2,(H,14,15)
InChIKeyONXPBQHZTXLKJL-UHFFFAOYSA-N
MW310.16 g/mol
LogP2.62
Rot. Bonds5

About 3,6-dichloro-2-(prop-2-enylsulfonylamino)benzoic acid

3,6-dichloro-2-(prop-2-enylsulfonylamino)benzoic acid (PubChem CID 107049593) has the molecular formula C10H9Cl2NO4S and a molecular weight of 310.16 g/mol. Its IUPAC name is 3,6-dichloro-2-(prop-2-enylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name3,6-dichloro-2-(prop-2-enylsulfonylamino)benzoic acid
PubChem CID107049593
Molecular FormulaC10H9Cl2NO4S
Molecular Weight310.16 g/mol
Exact Mass308.96
IUPAC Name3,6-dichloro-2-(prop-2-enylsulfonylamino)benzoic acid
SMILESC=CCS(=O)(=O)Nc1c(Cl)ccc(Cl)c1C(=O)O
InChIInChI=1S/C10H9Cl2NO4S/c1-2-5-18(16,17)13-9-7(12)4-3-6(11)8(9)10(14)15/h2-4,13H,1,5H2,(H,14,15)
InChIKeyONXPBQHZTXLKJL-UHFFFAOYSA-N
XLogP2.62
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.16
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,6-dichloro-2-(cyanomethylsulfonylamino)benzoic acid
CID 107049552
2-chloro-5-(prop-2-enylsulfonylamino)benzoic acid
CID 79673875
3,6-dichloro-2-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid
CID 107049514
3,6-dichloro-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid
CID 107049509
3,6-dichloro-2-(1H-pyrazol-5-ylsulfonylamino)benzoic acid
CID 107049512
4-bromo-3-(prop-2-enylsulfonylamino)benzoic acid
CID 107812686
3-(prop-2-enylsulfonylamino)pyrazine-2-carboxylic acid
CID 79672489
2,3-dimethyl-5-(prop-2-enylsulfonylamino)benzoic acid
CID 79673185
2,4-difluoro-5-(prop-2-enylsulfonylamino)benzoic acid
CID 79672480
3,6-dichloro-2-[(2-methoxyacetyl)amino]benzoic acid
CID 107047930
1-[4-(prop-2-enylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557954
3-[3-(prop-2-enylsulfonylamino)phenyl]propanoic acid
CID 115339509

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-2-(prop-2-enylsulfonylamino)benzoic acid?
The IUPAC name of 3,6-dichloro-2-(prop-2-enylsulfonylamino)benzoic acid (CID 107049593) is 3,6-dichloro-2-(prop-2-enylsulfonylamino)benzoic acid.
What is the SMILES notation for 3,6-dichloro-2-(prop-2-enylsulfonylamino)benzoic acid?
The canonical SMILES for 3,6-dichloro-2-(prop-2-enylsulfonylamino)benzoic acid is C=CCS(=O)(=O)Nc1c(Cl)ccc(Cl)c1C(=O)O.
What is the InChIKey of 3,6-dichloro-2-(prop-2-enylsulfonylamino)benzoic acid?
The InChIKey is ONXPBQHZTXLKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2NO4S/c1-2-5-18(16,17)13-9-7(12)4-3-6(11)8(9)10(14)15/h2-4,13H,1,5H2,(H,14,15).
What are the key properties of 3,6-dichloro-2-(prop-2-enylsulfonylamino)benzoic acid?
3,6-dichloro-2-(prop-2-enylsulfonylamino)benzoic acid has a molecular weight of 310.16 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-2-(prop-2-enylsulfonylamino)benzoic acid is sourced from PubChem (CID 107049593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).