(2-carbamoylphenyl) 3-chloro-4-fluorobenzenesulfonate

C13H9ClFNO4S — CID 7510349

IUPAC(2-carbamoylphenyl) 3-chloro-4-fluorobenzenesulfonate
SMILESNC(=O)c1ccccc1OS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H9ClFNO4S/c14-10-7-8(5-6-11(10)15)21(18,19)20-12-4-2-1-3-9(12)13(16)17/h1-7H,(H2,16,17)
InChIKeyJSXHLNWTLDPPCK-UHFFFAOYSA-N
MW329.74 g/mol
LogP2.35
Rot. Bonds4

About (2-carbamoylphenyl) 3-chloro-4-fluorobenzenesulfonate

(2-carbamoylphenyl) 3-chloro-4-fluorobenzenesulfonate (PubChem CID 7510349) has the molecular formula C13H9ClFNO4S and a molecular weight of 329.74 g/mol. Its IUPAC name is (2-carbamoylphenyl) 3-chloro-4-fluorobenzenesulfonate.

Molecular Properties

Compound Name(2-carbamoylphenyl) 3-chloro-4-fluorobenzenesulfonate
PubChem CID7510349
Molecular FormulaC13H9ClFNO4S
Molecular Weight329.74 g/mol
Exact Mass328.99
IUPAC Name(2-carbamoylphenyl) 3-chloro-4-fluorobenzenesulfonate
SMILESNC(=O)c1ccccc1OS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H9ClFNO4S/c14-10-7-8(5-6-11(10)15)21(18,19)20-12-4-2-1-3-9(12)13(16)17/h1-7H,(H2,16,17)
InChIKeyJSXHLNWTLDPPCK-UHFFFAOYSA-N
XLogP2.35
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-carbamoylphenyl) 3-chloro-4-fluorobenzenesulfonate?
The IUPAC name of (2-carbamoylphenyl) 3-chloro-4-fluorobenzenesulfonate (CID 7510349) is (2-carbamoylphenyl) 3-chloro-4-fluorobenzenesulfonate.
What is the SMILES notation for (2-carbamoylphenyl) 3-chloro-4-fluorobenzenesulfonate?
The canonical SMILES for (2-carbamoylphenyl) 3-chloro-4-fluorobenzenesulfonate is NC(=O)c1ccccc1OS(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of (2-carbamoylphenyl) 3-chloro-4-fluorobenzenesulfonate?
The InChIKey is JSXHLNWTLDPPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFNO4S/c14-10-7-8(5-6-11(10)15)21(18,19)20-12-4-2-1-3-9(12)13(16)17/h1-7H,(H2,16,17).
What are the key properties of (2-carbamoylphenyl) 3-chloro-4-fluorobenzenesulfonate?
(2-carbamoylphenyl) 3-chloro-4-fluorobenzenesulfonate has a molecular weight of 329.74 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carbamoylphenyl) 3-chloro-4-fluorobenzenesulfonate is sourced from PubChem (CID 7510349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).