4-(cyclopentylsulfinylmethyl)-2-fluorobenzoic acid

C13H15FO3S — CID 106700649

IUPAC4-(cyclopentylsulfinylmethyl)-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(CS(=O)C2CCCC2)cc1F
InChIInChI=1S/C13H15FO3S/c14-12-7-9(5-6-11(12)13(15)16)8-18(17)10-3-1-2-4-10/h5-7,10H,1-4,8H2,(H,15,16)
InChIKeyOTVFHVVBLMLZCN-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.72
Rot. Bonds4

About 4-(cyclopentylsulfinylmethyl)-2-fluorobenzoic acid

4-(cyclopentylsulfinylmethyl)-2-fluorobenzoic acid (PubChem CID 106700649) has the molecular formula C13H15FO3S and a molecular weight of 270.32 g/mol. Its IUPAC name is 4-(cyclopentylsulfinylmethyl)-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-(cyclopentylsulfinylmethyl)-2-fluorobenzoic acid
PubChem CID106700649
Molecular FormulaC13H15FO3S
Molecular Weight270.32 g/mol
Exact Mass270.07
IUPAC Name4-(cyclopentylsulfinylmethyl)-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(CS(=O)C2CCCC2)cc1F
InChIInChI=1S/C13H15FO3S/c14-12-7-9(5-6-11(12)13(15)16)8-18(17)10-3-1-2-4-10/h5-7,10H,1-4,8H2,(H,15,16)
InChIKeyOTVFHVVBLMLZCN-UHFFFAOYSA-N
XLogP2.72
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-(cyclohexylsulfinylmethyl)-2-fluorobenzoate
CID 106700631
[5-(cyclopentylsulfinylmethyl)-2-fluorophenyl]methanamine
CID 107881574
2-[4-(cyclohexylsulfinylmethyl)phenyl]acetic acid
CID 105346264
2-fluoro-4-(propan-2-ylsulfinylmethyl)benzoic acid
CID 106700633
4-[(cyclohexylmethylamino)methyl]-2-fluorobenzoic acid
CID 106699700
2-fluoro-4-[(2-fluorophenyl)sulfinylmethyl]benzoic acid
CID 106700602
4-(cyclohexylmethoxymethyl)-2-fluorobenzoic acid
CID 106698414
5-(cyclohexylsulfinylmethyl)-1,2-oxazole-3-carboxylic acid
CID 61397853
2-fluoro-4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoic acid
CID 106700137
4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoic acid
CID 106700240
4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorobenzoic acid
CID 106699233
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-2-fluorobenzoic acid
CID 106699329

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylsulfinylmethyl)-2-fluorobenzoic acid?
The IUPAC name of 4-(cyclopentylsulfinylmethyl)-2-fluorobenzoic acid (CID 106700649) is 4-(cyclopentylsulfinylmethyl)-2-fluorobenzoic acid.
What is the SMILES notation for 4-(cyclopentylsulfinylmethyl)-2-fluorobenzoic acid?
The canonical SMILES for 4-(cyclopentylsulfinylmethyl)-2-fluorobenzoic acid is O=C(O)c1ccc(CS(=O)C2CCCC2)cc1F.
What is the InChIKey of 4-(cyclopentylsulfinylmethyl)-2-fluorobenzoic acid?
The InChIKey is OTVFHVVBLMLZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO3S/c14-12-7-9(5-6-11(12)13(15)16)8-18(17)10-3-1-2-4-10/h5-7,10H,1-4,8H2,(H,15,16).
What are the key properties of 4-(cyclopentylsulfinylmethyl)-2-fluorobenzoic acid?
4-(cyclopentylsulfinylmethyl)-2-fluorobenzoic acid has a molecular weight of 270.32 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylsulfinylmethyl)-2-fluorobenzoic acid is sourced from PubChem (CID 106700649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).