4-fluoro-3-methylbenzoic acid;3-methyl-4-methylsulfonylbenzoic acid

C17H17FO6S — CID 161199117

IUPAC4-fluoro-3-methylbenzoic acid;3-methyl-4-methylsulfonylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1F.Cc1cc(C(=O)O)ccc1S(C)(=O)=O
InChIInChI=1S/C9H10O4S.C8H7FO2/c1-6-5-7(9(10)11)3-4-8(6)14(2,12)13;1-5-4-6(8(10)11)2-3-7(5)9/h3-5H,1-2H3,(H,10,11);2-4H,1H3,(H,10,11)
InChIKeyUUSYIGGLDNJNDK-UHFFFAOYSA-N
MW368.38 g/mol
LogP2.93
Rot. Bonds3

About 4-fluoro-3-methylbenzoic acid;3-methyl-4-methylsulfonylbenzoic acid

4-fluoro-3-methylbenzoic acid;3-methyl-4-methylsulfonylbenzoic acid (PubChem CID 161199117) has the molecular formula C17H17FO6S and a molecular weight of 368.38 g/mol. Its IUPAC name is 4-fluoro-3-methylbenzoic acid;3-methyl-4-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name4-fluoro-3-methylbenzoic acid;3-methyl-4-methylsulfonylbenzoic acid
PubChem CID161199117
Molecular FormulaC17H17FO6S
Molecular Weight368.38 g/mol
Exact Mass368.07
IUPAC Name4-fluoro-3-methylbenzoic acid;3-methyl-4-methylsulfonylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1F.Cc1cc(C(=O)O)ccc1S(C)(=O)=O
InChIInChI=1S/C9H10O4S.C8H7FO2/c1-6-5-7(9(10)11)3-4-8(6)14(2,12)13;1-5-4-6(8(10)11)2-3-7(5)9/h3-5H,1-2H3,(H,10,11);2-4H,1H3,(H,10,11)
InChIKeyUUSYIGGLDNJNDK-UHFFFAOYSA-N
XLogP2.93
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-3-[(4-fluoro-3-methylbenzoyl)amino]benzoic acid
CID 63209943
3-(4-methylphenyl)-4-methylsulfonylbenzoic acid
CID 175686540
3-formyl-4-methylsulfonylbenzoic acid
CID 154331203
5-(4-fluoro-3-methylbenzoyl)furan-2-carboxylic acid
CID 106946779
1-(4-fluoro-3-methylphenyl)-2-methyl-2-phenylpropan-1-one
CID 63084504
4-fluoro-N-[2-(methanesulfonamido)-2-methylpropyl]-3-methylbenzamide
CID 63862642
4-fluoro-3-(methanesulfonamido)benzoic acid
CID 47002814
3-(dimethylsulfamoyl)-4-fluorobenzoic acid
CID 11118373
4-[(4-fluoro-3-methylphenyl)sulfamoyl]benzoic acid
CID 62811238
N-(3,3-dimethylbutan-2-yl)-4-fluoro-3-methylbenzamide
CID 115622752
5-(4-fluoro-3-methylphenyl)-3,3-dimethyl-5-oxopentanoic acid
CID 79736291
4-ethyl-3-methylsulfonylbenzoic acid
CID 22597779

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methylbenzoic acid;3-methyl-4-methylsulfonylbenzoic acid?
The IUPAC name of 4-fluoro-3-methylbenzoic acid;3-methyl-4-methylsulfonylbenzoic acid (CID 161199117) is 4-fluoro-3-methylbenzoic acid;3-methyl-4-methylsulfonylbenzoic acid.
What is the SMILES notation for 4-fluoro-3-methylbenzoic acid;3-methyl-4-methylsulfonylbenzoic acid?
The canonical SMILES for 4-fluoro-3-methylbenzoic acid;3-methyl-4-methylsulfonylbenzoic acid is Cc1cc(C(=O)O)ccc1F.Cc1cc(C(=O)O)ccc1S(C)(=O)=O.
What is the InChIKey of 4-fluoro-3-methylbenzoic acid;3-methyl-4-methylsulfonylbenzoic acid?
The InChIKey is UUSYIGGLDNJNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4S.C8H7FO2/c1-6-5-7(9(10)11)3-4-8(6)14(2,12)13;1-5-4-6(8(10)11)2-3-7(5)9/h3-5H,1-2H3,(H,10,11);2-4H,1H3,(H,10,11).
What are the key properties of 4-fluoro-3-methylbenzoic acid;3-methyl-4-methylsulfonylbenzoic acid?
4-fluoro-3-methylbenzoic acid;3-methyl-4-methylsulfonylbenzoic acid has a molecular weight of 368.38 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methylbenzoic acid;3-methyl-4-methylsulfonylbenzoic acid is sourced from PubChem (CID 161199117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).