5-[2-(dimethylamino)ethylsulfonyl]-2-fluoro-3-methylbenzoic acid

C12H16FNO4S — CID 81434807

IUPAC5-[2-(dimethylamino)ethylsulfonyl]-2-fluoro-3-methylbenzoic acid
SMILESCc1cc(S(=O)(=O)CCN(C)C)cc(C(=O)O)c1F
InChIInChI=1S/C12H16FNO4S/c1-8-6-9(7-10(11(8)13)12(15)16)19(17,18)5-4-14(2)3/h6-7H,4-5H2,1-3H3,(H,15,16)
InChIKeyYFXQNCYMFXORBG-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.17
Rot. Bonds5

About 5-[2-(dimethylamino)ethylsulfonyl]-2-fluoro-3-methylbenzoic acid

5-[2-(dimethylamino)ethylsulfonyl]-2-fluoro-3-methylbenzoic acid (PubChem CID 81434807) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethylsulfonyl]-2-fluoro-3-methylbenzoic acid.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethylsulfonyl]-2-fluoro-3-methylbenzoic acid
PubChem CID81434807
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Name5-[2-(dimethylamino)ethylsulfonyl]-2-fluoro-3-methylbenzoic acid
SMILESCc1cc(S(=O)(=O)CCN(C)C)cc(C(=O)O)c1F
InChIInChI=1S/C12H16FNO4S/c1-8-6-9(7-10(11(8)13)12(15)16)19(17,18)5-4-14(2)3/h6-7H,4-5H2,1-3H3,(H,15,16)
InChIKeyYFXQNCYMFXORBG-UHFFFAOYSA-N
XLogP1.17
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-3-methyl-5-propylsulfonylbenzoic acid
CID 81434888
2-fluoro-3-methyl-5-[2-(trifluoromethylsulfanyl)ethylsulfonyl]benzoic acid
CID 116616539
2-fluoro-5-[2-hydroxyethyl(methyl)sulfamoyl]-3-methylbenzoic acid
CID 81435612
2-fluoro-3-methyl-5-[4-(methylamino)-4-oxobutyl]sulfonylbenzoic acid
CID 81426868
2-fluoro-3-methyl-5-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzoic acid
CID 81426385
2-fluoro-5-[2-hydroxypropyl(methyl)sulfamoyl]-3-methylbenzoic acid
CID 81435613
2-fluoro-3-methyl-5-(2-methylpentylsulfonyl)benzoic acid
CID 81435096
5-[2-(dimethylamino)ethylsulfonyl]-2,3-dimethoxybenzoic acid
CID 43316900
5-[1-(dimethylamino)propan-2-ylsulfamoyl]-2-fluoro-3-methylbenzoic acid
CID 82924057
5-[cyclopropyl(methyl)sulfamoyl]-2-fluoro-3-methylbenzoic acid
CID 81434882
2-fluoro-3-methyl-5-[2-oxo-2-(prop-2-enylamino)ethyl]sulfonylbenzoic acid
CID 81426865
5-(2-fluoroethylsulfonyl)-2-methylbenzoic acid
CID 80694446

Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethylsulfonyl]-2-fluoro-3-methylbenzoic acid?
The IUPAC name of 5-[2-(dimethylamino)ethylsulfonyl]-2-fluoro-3-methylbenzoic acid (CID 81434807) is 5-[2-(dimethylamino)ethylsulfonyl]-2-fluoro-3-methylbenzoic acid.
What is the SMILES notation for 5-[2-(dimethylamino)ethylsulfonyl]-2-fluoro-3-methylbenzoic acid?
The canonical SMILES for 5-[2-(dimethylamino)ethylsulfonyl]-2-fluoro-3-methylbenzoic acid is Cc1cc(S(=O)(=O)CCN(C)C)cc(C(=O)O)c1F.
What is the InChIKey of 5-[2-(dimethylamino)ethylsulfonyl]-2-fluoro-3-methylbenzoic acid?
The InChIKey is YFXQNCYMFXORBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S/c1-8-6-9(7-10(11(8)13)12(15)16)19(17,18)5-4-14(2)3/h6-7H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 5-[2-(dimethylamino)ethylsulfonyl]-2-fluoro-3-methylbenzoic acid?
5-[2-(dimethylamino)ethylsulfonyl]-2-fluoro-3-methylbenzoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)ethylsulfonyl]-2-fluoro-3-methylbenzoic acid is sourced from PubChem (CID 81434807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).