3-acetamido-4-fluorosulfonylbenzoic acid

C9H8FNO5S — CID 167739166

IUPAC3-acetamido-4-fluorosulfonylbenzoic acid
SMILESCC(=O)Nc1cc(C(=O)O)ccc1S(=O)(=O)F
InChIInChI=1S/C9H8FNO5S/c1-5(12)11-7-4-6(9(13)14)2-3-8(7)17(10,15)16/h2-4H,1H3,(H,11,12)(H,13,14)
InChIKeyBZHSQZPLMVRTRY-UHFFFAOYSA-N
MW261.23 g/mol
LogP1.00
Rot. Bonds3

About 3-acetamido-4-fluorosulfonylbenzoic acid

3-acetamido-4-fluorosulfonylbenzoic acid (PubChem CID 167739166) has the molecular formula C9H8FNO5S and a molecular weight of 261.23 g/mol. Its IUPAC name is 3-acetamido-4-fluorosulfonylbenzoic acid.

Molecular Properties

Compound Name3-acetamido-4-fluorosulfonylbenzoic acid
PubChem CID167739166
Molecular FormulaC9H8FNO5S
Molecular Weight261.23 g/mol
Exact Mass261.01
IUPAC Name3-acetamido-4-fluorosulfonylbenzoic acid
SMILESCC(=O)Nc1cc(C(=O)O)ccc1S(=O)(=O)F
InChIInChI=1S/C9H8FNO5S/c1-5(12)11-7-4-6(9(13)14)2-3-8(7)17(10,15)16/h2-4H,1H3,(H,11,12)(H,13,14)
InChIKeyBZHSQZPLMVRTRY-UHFFFAOYSA-N
XLogP1.00
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-diacetamidobenzoic acid
CID 2735923
3-acetamido-4-(hydroxymethyl)benzoic acid
CID 167726938
2-acetamido-4-methoxycarbonylbenzoic acid
CID 131862461
4-acetamido-3-(aminomethyl)benzoic acid
CID 19359198
4-fluoro-3-(methanesulfonamido)benzoic acid
CID 47002814
4-(4-methylphenyl)sulfonyl-3-(propanoylamino)benzoic acid
CID 5085676
4-acetamido-3-cyclopropylbenzoic acid
CID 167726350
3-[(4-acetamidophenyl)sulfonylamino]-4-methylbenzoic acid
CID 2975645
3-[(4-acetamido-3-chlorophenyl)sulfonylamino]-4-methylbenzoic acid
CID 25047152
3-[(3-acetamido-4-fluorophenyl)sulfamoyl]-4-methoxybenzoic acid
CID 24656737
N-(5-chloro-2-methylsulfonylphenyl)acetamide
CID 67747671
2-acetamido-4-aminobenzenesulfonic acid
CID 19766995

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-4-fluorosulfonylbenzoic acid?
The IUPAC name of 3-acetamido-4-fluorosulfonylbenzoic acid (CID 167739166) is 3-acetamido-4-fluorosulfonylbenzoic acid.
What is the SMILES notation for 3-acetamido-4-fluorosulfonylbenzoic acid?
The canonical SMILES for 3-acetamido-4-fluorosulfonylbenzoic acid is CC(=O)Nc1cc(C(=O)O)ccc1S(=O)(=O)F.
What is the InChIKey of 3-acetamido-4-fluorosulfonylbenzoic acid?
The InChIKey is BZHSQZPLMVRTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO5S/c1-5(12)11-7-4-6(9(13)14)2-3-8(7)17(10,15)16/h2-4H,1H3,(H,11,12)(H,13,14).
What are the key properties of 3-acetamido-4-fluorosulfonylbenzoic acid?
3-acetamido-4-fluorosulfonylbenzoic acid has a molecular weight of 261.23 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-4-fluorosulfonylbenzoic acid is sourced from PubChem (CID 167739166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).