5-(2-fluoroethylsulfonyl)-2-methylbenzoic acid

C10H11FO4S — CID 80694446

IUPAC5-(2-fluoroethylsulfonyl)-2-methylbenzoic acid
SMILESCc1ccc(S(=O)(=O)CCF)cc1C(=O)O
InChIInChI=1S/C10H11FO4S/c1-7-2-3-8(6-9(7)10(12)13)16(14,15)5-4-11/h2-3,6H,4-5H2,1H3,(H,12,13)
InChIKeyWWVMPFXXRPPVFI-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.44
Rot. Bonds4

About 5-(2-fluoroethylsulfonyl)-2-methylbenzoic acid

5-(2-fluoroethylsulfonyl)-2-methylbenzoic acid (PubChem CID 80694446) has the molecular formula C10H11FO4S and a molecular weight of 246.26 g/mol. Its IUPAC name is 5-(2-fluoroethylsulfonyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name5-(2-fluoroethylsulfonyl)-2-methylbenzoic acid
PubChem CID80694446
Molecular FormulaC10H11FO4S
Molecular Weight246.26 g/mol
Exact Mass246.04
IUPAC Name5-(2-fluoroethylsulfonyl)-2-methylbenzoic acid
SMILESCc1ccc(S(=O)(=O)CCF)cc1C(=O)O
InChIInChI=1S/C10H11FO4S/c1-7-2-3-8(6-9(7)10(12)13)16(14,15)5-4-11/h2-3,6H,4-5H2,1H3,(H,12,13)
InChIKeyWWVMPFXXRPPVFI-UHFFFAOYSA-N
XLogP1.44
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-5-(2-fluoroethylsulfonyl)benzoic acid
CID 80695090
5-hexylsulfonyl-2-methylbenzoic acid
CID 43323351
2-methyl-5-(3-pyrrolidin-1-ylpropylsulfonyl)benzoic acid
CID 61494199
2-methyl-5-[3-oxo-3-(propan-2-ylamino)propyl]sulfonylbenzoic acid
CID 62625736
2-methyl-5-(2-thiophen-2-ylethylsulfonyl)benzoic acid
CID 63774959
5-[2-(ethylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid
CID 43140723
5-[(4-iodophenyl)methylsulfonyl]-2-methylbenzoic acid
CID 65479461
2-methyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]benzoic acid
CID 62071186
2-methyl-5-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]benzoic acid
CID 103002790
5-(2-hydroxybutylsulfamoyl)-2-methylbenzoic acid
CID 113491967
2-fluoro-3-methyl-5-propylsulfonylbenzoic acid
CID 81434888
5-[ethyl(methyl)sulfamoyl]-2-methylbenzoic acid
CID 43263312

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoroethylsulfonyl)-2-methylbenzoic acid?
The IUPAC name of 5-(2-fluoroethylsulfonyl)-2-methylbenzoic acid (CID 80694446) is 5-(2-fluoroethylsulfonyl)-2-methylbenzoic acid.
What is the SMILES notation for 5-(2-fluoroethylsulfonyl)-2-methylbenzoic acid?
The canonical SMILES for 5-(2-fluoroethylsulfonyl)-2-methylbenzoic acid is Cc1ccc(S(=O)(=O)CCF)cc1C(=O)O.
What is the InChIKey of 5-(2-fluoroethylsulfonyl)-2-methylbenzoic acid?
The InChIKey is WWVMPFXXRPPVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO4S/c1-7-2-3-8(6-9(7)10(12)13)16(14,15)5-4-11/h2-3,6H,4-5H2,1H3,(H,12,13).
What are the key properties of 5-(2-fluoroethylsulfonyl)-2-methylbenzoic acid?
5-(2-fluoroethylsulfonyl)-2-methylbenzoic acid has a molecular weight of 246.26 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoroethylsulfonyl)-2-methylbenzoic acid is sourced from PubChem (CID 80694446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).