4-fluoro-2-isocyanatosulfonylbenzoic acid

C8H4FNO5S — CID 151653527

IUPAC4-fluoro-2-isocyanatosulfonylbenzoic acid
SMILESO=C=NS(=O)(=O)c1cc(F)ccc1C(=O)O
InChIInChI=1S/C8H4FNO5S/c9-5-1-2-6(8(12)13)7(3-5)16(14,15)10-4-11/h1-3H,(H,12,13)
InChIKeyQUZWMNIGTMCBJR-UHFFFAOYSA-N
MW245.19 g/mol
LogP0.55
Rot. Bonds3

About 4-fluoro-2-isocyanatosulfonylbenzoic acid

4-fluoro-2-isocyanatosulfonylbenzoic acid (PubChem CID 151653527) has the molecular formula C8H4FNO5S and a molecular weight of 245.19 g/mol. Its IUPAC name is 4-fluoro-2-isocyanatosulfonylbenzoic acid.

Molecular Properties

Compound Name4-fluoro-2-isocyanatosulfonylbenzoic acid
PubChem CID151653527
Molecular FormulaC8H4FNO5S
Molecular Weight245.19 g/mol
Exact Mass244.98
IUPAC Name4-fluoro-2-isocyanatosulfonylbenzoic acid
SMILESO=C=NS(=O)(=O)c1cc(F)ccc1C(=O)O
InChIInChI=1S/C8H4FNO5S/c9-5-1-2-6(8(12)13)7(3-5)16(14,15)10-4-11/h1-3H,(H,12,13)
InChIKeyQUZWMNIGTMCBJR-UHFFFAOYSA-N
XLogP0.55
TPSA100.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.19
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-2-methylsulfonylbenzoic acid
CID 54524852
2-(azepan-1-ylsulfonyl)-4-fluorobenzoic acid
CID 102919377
4-fluoro-2-morpholin-4-ylsulfonylbenzoic acid
CID 102919371
4-fluoro-2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoic acid
CID 102919575
4-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]benzoic acid
CID 102919495
2-[cyclopentyl(methyl)sulfamoyl]-4-fluorobenzoic acid
CID 102919407
4-fluoro-2-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 102919424
4-fluoro-2-[methyl(pyridin-4-yl)sulfamoyl]benzoic acid
CID 106934695
2-[ethyl(2-methylpropyl)sulfamoyl]-4-fluorobenzoic acid
CID 102919413
4-fluoro-2-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 102919474
2-[(2,5-difluorophenyl)sulfonyl-methylamino]-5-fluorobenzoic acid
CID 167809373
2,4,6-trifluoro-N-(oxomethylidene)benzenesulfonamide
CID 114770559

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-isocyanatosulfonylbenzoic acid?
The IUPAC name of 4-fluoro-2-isocyanatosulfonylbenzoic acid (CID 151653527) is 4-fluoro-2-isocyanatosulfonylbenzoic acid.
What is the SMILES notation for 4-fluoro-2-isocyanatosulfonylbenzoic acid?
The canonical SMILES for 4-fluoro-2-isocyanatosulfonylbenzoic acid is O=C=NS(=O)(=O)c1cc(F)ccc1C(=O)O.
What is the InChIKey of 4-fluoro-2-isocyanatosulfonylbenzoic acid?
The InChIKey is QUZWMNIGTMCBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4FNO5S/c9-5-1-2-6(8(12)13)7(3-5)16(14,15)10-4-11/h1-3H,(H,12,13).
What are the key properties of 4-fluoro-2-isocyanatosulfonylbenzoic acid?
4-fluoro-2-isocyanatosulfonylbenzoic acid has a molecular weight of 245.19 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-isocyanatosulfonylbenzoic acid is sourced from PubChem (CID 151653527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).