3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-fluorobenzoic acid

C17H15FO2S — CID 107119844

IUPAC3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-fluorobenzoic acid
SMILESO=C(O)c1cccc(CSc2ccc3c(c2)CCC3)c1F
InChIInChI=1S/C17H15FO2S/c18-16-13(5-2-6-15(16)17(19)20)10-21-14-8-7-11-3-1-4-12(11)9-14/h2,5-9H,1,3-4,10H2,(H,19,20)
InChIKeyYUNFIRNGEPPVSV-UHFFFAOYSA-N
MW302.37 g/mol
LogP4.30
Rot. Bonds4

About 3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-fluorobenzoic acid

3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-fluorobenzoic acid (PubChem CID 107119844) has the molecular formula C17H15FO2S and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-fluorobenzoic acid
PubChem CID107119844
Molecular FormulaC17H15FO2S
Molecular Weight302.37 g/mol
Exact Mass302.08
IUPAC Name3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-fluorobenzoic acid
SMILESO=C(O)c1cccc(CSc2ccc3c(c2)CCC3)c1F
InChIInChI=1S/C17H15FO2S/c18-16-13(5-2-6-15(16)17(19)20)10-21-14-8-7-11-3-1-4-12(11)9-14/h2,5-9H,1,3-4,10H2,(H,19,20)
InChIKeyYUNFIRNGEPPVSV-UHFFFAOYSA-N
XLogP4.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-fluorobenzoic acid?
The IUPAC name of 3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-fluorobenzoic acid (CID 107119844) is 3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-fluorobenzoic acid.
What is the SMILES notation for 3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-fluorobenzoic acid?
The canonical SMILES for 3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-fluorobenzoic acid is O=C(O)c1cccc(CSc2ccc3c(c2)CCC3)c1F.
What is the InChIKey of 3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-fluorobenzoic acid?
The InChIKey is YUNFIRNGEPPVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FO2S/c18-16-13(5-2-6-15(16)17(19)20)10-21-14-8-7-11-3-1-4-12(11)9-14/h2,5-9H,1,3-4,10H2,(H,19,20).
What are the key properties of 3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-fluorobenzoic acid?
3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-fluorobenzoic acid has a molecular weight of 302.37 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-fluorobenzoic acid is sourced from PubChem (CID 107119844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).