5-cyclohex-2-en-1-ylsulfanyl-2-fluorobenzoic acid

C13H13FO2S — CID 114619605

IUPAC5-cyclohex-2-en-1-ylsulfanyl-2-fluorobenzoic acid
SMILESO=C(O)c1cc(SC2C=CCCC2)ccc1F
InChIInChI=1S/C13H13FO2S/c14-12-7-6-10(8-11(12)13(15)16)17-9-4-2-1-3-5-9/h2,4,6-9H,1,3,5H2,(H,15,16)
InChIKeyBVNGLUZEJBSSCO-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.72
Rot. Bonds3

About 5-cyclohex-2-en-1-ylsulfanyl-2-fluorobenzoic acid

5-cyclohex-2-en-1-ylsulfanyl-2-fluorobenzoic acid (PubChem CID 114619605) has the molecular formula C13H13FO2S and a molecular weight of 252.31 g/mol. Its IUPAC name is 5-cyclohex-2-en-1-ylsulfanyl-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-cyclohex-2-en-1-ylsulfanyl-2-fluorobenzoic acid
PubChem CID114619605
Molecular FormulaC13H13FO2S
Molecular Weight252.31 g/mol
Exact Mass252.06
IUPAC Name5-cyclohex-2-en-1-ylsulfanyl-2-fluorobenzoic acid
SMILESO=C(O)c1cc(SC2C=CCCC2)ccc1F
InChIInChI=1S/C13H13FO2S/c14-12-7-6-10(8-11(12)13(15)16)17-9-4-2-1-3-5-9/h2,4,6-9H,1,3,5H2,(H,15,16)
InChIKeyBVNGLUZEJBSSCO-UHFFFAOYSA-N
XLogP3.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohex-2-en-1-ylsulfanyl-2-fluorobenzoic acid?
The IUPAC name of 5-cyclohex-2-en-1-ylsulfanyl-2-fluorobenzoic acid (CID 114619605) is 5-cyclohex-2-en-1-ylsulfanyl-2-fluorobenzoic acid.
What is the SMILES notation for 5-cyclohex-2-en-1-ylsulfanyl-2-fluorobenzoic acid?
The canonical SMILES for 5-cyclohex-2-en-1-ylsulfanyl-2-fluorobenzoic acid is O=C(O)c1cc(SC2C=CCCC2)ccc1F.
What is the InChIKey of 5-cyclohex-2-en-1-ylsulfanyl-2-fluorobenzoic acid?
The InChIKey is BVNGLUZEJBSSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FO2S/c14-12-7-6-10(8-11(12)13(15)16)17-9-4-2-1-3-5-9/h2,4,6-9H,1,3,5H2,(H,15,16).
What are the key properties of 5-cyclohex-2-en-1-ylsulfanyl-2-fluorobenzoic acid?
5-cyclohex-2-en-1-ylsulfanyl-2-fluorobenzoic acid has a molecular weight of 252.31 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohex-2-en-1-ylsulfanyl-2-fluorobenzoic acid is sourced from PubChem (CID 114619605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).