3-(ethylsulfinylmethyl)-4-fluorobenzoic acid

C10H11FO3S — CID 107453518

IUPAC3-(ethylsulfinylmethyl)-4-fluorobenzoic acid
SMILESCCS(=O)Cc1cc(C(=O)O)ccc1F
InChIInChI=1S/C10H11FO3S/c1-2-15(14)6-8-5-7(10(12)13)3-4-9(8)11/h3-5H,2,6H2,1H3,(H,12,13)
InChIKeyDWLSSPSSRDRZHW-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.79
Rot. Bonds4

About 3-(ethylsulfinylmethyl)-4-fluorobenzoic acid

3-(ethylsulfinylmethyl)-4-fluorobenzoic acid (PubChem CID 107453518) has the molecular formula C10H11FO3S and a molecular weight of 230.26 g/mol. Its IUPAC name is 3-(ethylsulfinylmethyl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(ethylsulfinylmethyl)-4-fluorobenzoic acid
PubChem CID107453518
Molecular FormulaC10H11FO3S
Molecular Weight230.26 g/mol
Exact Mass230.04
IUPAC Name3-(ethylsulfinylmethyl)-4-fluorobenzoic acid
SMILESCCS(=O)Cc1cc(C(=O)O)ccc1F
InChIInChI=1S/C10H11FO3S/c1-2-15(14)6-8-5-7(10(12)13)3-4-9(8)11/h3-5H,2,6H2,1H3,(H,12,13)
InChIKeyDWLSSPSSRDRZHW-UHFFFAOYSA-N
XLogP1.79
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-3-propylbenzoic acid
CID 11745258
3-[(4-bromophenyl)sulfinylmethyl]-4-fluorobenzoic acid
CID 107453528
3-[(2,5-dichlorophenyl)sulfinylmethyl]-4-fluorobenzoic acid
CID 107453506
3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-fluorobenzoic acid
CID 80549285
4-fluoro-3-(2-methylpropyl)benzoic acid
CID 107957211
4-fluoro-3-[(3-methylpentan-3-ylamino)methyl]benzoic acid
CID 106330219
4-fluoro-3-[(3-methylcyclohexyl)sulfinylmethyl]benzoic acid
CID 107453551
3-butylsulfinyl-4-fluorobenzoic acid
CID 80558161
3-[(4-ethylpiperazin-1-yl)methyl]-4-fluorobenzoic acid
CID 63067187
3-[(butan-2-ylamino)methyl]-4-fluorobenzoic acid
CID 107452341
2-[(5-chloro-2-fluorophenyl)methylsulfinyl]acetic acid
CID 103049315
4-fluoro-3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzoic acid
CID 63074023

Frequently Asked Questions

What is the IUPAC name of 3-(ethylsulfinylmethyl)-4-fluorobenzoic acid?
The IUPAC name of 3-(ethylsulfinylmethyl)-4-fluorobenzoic acid (CID 107453518) is 3-(ethylsulfinylmethyl)-4-fluorobenzoic acid.
What is the SMILES notation for 3-(ethylsulfinylmethyl)-4-fluorobenzoic acid?
The canonical SMILES for 3-(ethylsulfinylmethyl)-4-fluorobenzoic acid is CCS(=O)Cc1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-(ethylsulfinylmethyl)-4-fluorobenzoic acid?
The InChIKey is DWLSSPSSRDRZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO3S/c1-2-15(14)6-8-5-7(10(12)13)3-4-9(8)11/h3-5H,2,6H2,1H3,(H,12,13).
What are the key properties of 3-(ethylsulfinylmethyl)-4-fluorobenzoic acid?
3-(ethylsulfinylmethyl)-4-fluorobenzoic acid has a molecular weight of 230.26 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylsulfinylmethyl)-4-fluorobenzoic acid is sourced from PubChem (CID 107453518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).