3-(2,3-dihydroxypropylsulfonyl)-4-fluorobenzoic acid

C10H11FO6S — CID 82850938

IUPAC3-(2,3-dihydroxypropylsulfonyl)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(S(=O)(=O)CC(O)CO)c1
InChIInChI=1S/C10H11FO6S/c11-8-2-1-6(10(14)15)3-9(8)18(16,17)5-7(13)4-12/h1-3,7,12-13H,4-5H2,(H,14,15)
InChIKeyCXUWAVHKESRZFB-UHFFFAOYSA-N
MW278.26 g/mol
LogP-0.35
Rot. Bonds5

About 3-(2,3-dihydroxypropylsulfonyl)-4-fluorobenzoic acid

3-(2,3-dihydroxypropylsulfonyl)-4-fluorobenzoic acid (PubChem CID 82850938) has the molecular formula C10H11FO6S and a molecular weight of 278.26 g/mol. Its IUPAC name is 3-(2,3-dihydroxypropylsulfonyl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(2,3-dihydroxypropylsulfonyl)-4-fluorobenzoic acid
PubChem CID82850938
Molecular FormulaC10H11FO6S
Molecular Weight278.26 g/mol
Exact Mass278.03
IUPAC Name3-(2,3-dihydroxypropylsulfonyl)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(S(=O)(=O)CC(O)CO)c1
InChIInChI=1S/C10H11FO6S/c11-8-2-1-6(10(14)15)3-9(8)18(16,17)5-7(13)4-12/h1-3,7,12-13H,4-5H2,(H,14,15)
InChIKeyCXUWAVHKESRZFB-UHFFFAOYSA-N
XLogP-0.35
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,3-dihydroxypropylsulfonyl)-2,6-difluorobenzoic acid
CID 82851072
3-(3-cyanopropylsulfonyl)-4-fluorobenzoic acid
CID 43140911
3-bromo-5-(2,3-dihydroxypropylsulfonyl)-4-methylbenzoic acid
CID 82850567
3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-4-fluorobenzoic acid
CID 43323658
3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4-fluorobenzoic acid
CID 106168366
3-(2,2-difluoroethylsulfamoyl)-4-fluorobenzoic acid
CID 113303553
3-(dimethylsulfamoyl)-4-fluorobenzoic acid
CID 11118373
4-(2,3-dihydroxypropylsulfanyl)-3-fluorobenzoic acid
CID 79672426
3-ethoxysulfonyl-4-fluorobenzoic acid
CID 58969232
4-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]benzoic acid
CID 43323646
5-chloro-3-(2,3-dihydroxypropylsulfonyl)-2-methylbenzoic acid
CID 82891231
4-fluoro-3-(2-methylbutan-2-ylsulfamoyl)benzoic acid
CID 30056496

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroxypropylsulfonyl)-4-fluorobenzoic acid?
The IUPAC name of 3-(2,3-dihydroxypropylsulfonyl)-4-fluorobenzoic acid (CID 82850938) is 3-(2,3-dihydroxypropylsulfonyl)-4-fluorobenzoic acid.
What is the SMILES notation for 3-(2,3-dihydroxypropylsulfonyl)-4-fluorobenzoic acid?
The canonical SMILES for 3-(2,3-dihydroxypropylsulfonyl)-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(S(=O)(=O)CC(O)CO)c1.
What is the InChIKey of 3-(2,3-dihydroxypropylsulfonyl)-4-fluorobenzoic acid?
The InChIKey is CXUWAVHKESRZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO6S/c11-8-2-1-6(10(14)15)3-9(8)18(16,17)5-7(13)4-12/h1-3,7,12-13H,4-5H2,(H,14,15).
What are the key properties of 3-(2,3-dihydroxypropylsulfonyl)-4-fluorobenzoic acid?
3-(2,3-dihydroxypropylsulfonyl)-4-fluorobenzoic acid has a molecular weight of 278.26 g/mol, XLogP of -0.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroxypropylsulfonyl)-4-fluorobenzoic acid is sourced from PubChem (CID 82850938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).