5-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-2-fluorobenzoic acid

C14H17FO5S — CID 116521920

IUPAC5-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-2-fluorobenzoic acid
SMILESCC1(C)CCC(CS(=O)(=O)c2ccc(F)c(C(=O)O)c2)O1
InChIInChI=1S/C14H17FO5S/c1-14(2)6-5-9(20-14)8-21(18,19)10-3-4-12(15)11(7-10)13(16)17/h3-4,7,9H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyAUZMWUVDHUYCPH-UHFFFAOYSA-N
MW316.35 g/mol
LogP2.26
Rot. Bonds4

About 5-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-2-fluorobenzoic acid

5-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-2-fluorobenzoic acid (PubChem CID 116521920) has the molecular formula C14H17FO5S and a molecular weight of 316.35 g/mol. Its IUPAC name is 5-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-2-fluorobenzoic acid
PubChem CID116521920
Molecular FormulaC14H17FO5S
Molecular Weight316.35 g/mol
Exact Mass316.08
IUPAC Name5-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-2-fluorobenzoic acid
SMILESCC1(C)CCC(CS(=O)(=O)c2ccc(F)c(C(=O)O)c2)O1
InChIInChI=1S/C14H17FO5S/c1-14(2)6-5-9(20-14)8-21(18,19)10-3-4-12(15)11(7-10)13(16)17/h3-4,7,9H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyAUZMWUVDHUYCPH-UHFFFAOYSA-N
XLogP2.26
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-4-fluorobenzoic acid
CID 116521915
2-fluoro-5-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid
CID 103134416
3-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-2-methylbenzoic acid
CID 116522433
4-bromo-2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]benzoic acid
CID 116521917
4-chloro-2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]aniline
CID 116525462
5-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfonyl-2-fluorobenzoic acid
CID 61489074
2-fluoro-5-(2,2,2-trifluoroethylsulfonyl)benzoic acid
CID 43323585
2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]butanoic acid
CID 105354346
2-fluoro-5-[(2-methylphenyl)methylsulfonyl]benzoic acid
CID 43323588
5-cycloheptylsulfonyl-2-fluorobenzoic acid
CID 82928547
2-fluoro-5-(6-hydroxyhexylsulfonyl)benzoic acid
CID 107704282
4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-fluorobenzenesulfonamide
CID 116522475

Frequently Asked Questions

What is the IUPAC name of 5-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-2-fluorobenzoic acid (CID 116521920) is 5-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-2-fluorobenzoic acid is CC1(C)CCC(CS(=O)(=O)c2ccc(F)c(C(=O)O)c2)O1.
What is the InChIKey of 5-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-2-fluorobenzoic acid?
The InChIKey is AUZMWUVDHUYCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO5S/c1-14(2)6-5-9(20-14)8-21(18,19)10-3-4-12(15)11(7-10)13(16)17/h3-4,7,9H,5-6,8H2,1-2H3,(H,16,17).
What are the key properties of 5-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-2-fluorobenzoic acid?
5-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-2-fluorobenzoic acid has a molecular weight of 316.35 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-2-fluorobenzoic acid is sourced from PubChem (CID 116521920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).