(1R,2S,3S,4S)-3-(2,2-difluoro-2-phenylsulfanylacetyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C16H14F2O3S — CID 139094089

IUPAC(1R,2S,3S,4S)-3-(2,2-difluoro-2-phenylsulfanylacetyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)C(F)(F)Sc2ccccc2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C16H14F2O3S/c17-16(18,22-11-4-2-1-3-5-11)14(19)12-9-6-7-10(8-9)13(12)15(20)21/h1-7,9-10,12-13H,8H2,(H,20,21)/t9-,10+,12+,13+/m1/s1
InChIKeyXRSDXVFLSZMGTG-URBCHYCLSA-N
MW324.35 g/mol
LogP3.46
Rot. Bonds5

About (1R,2S,3S,4S)-3-(2,2-difluoro-2-phenylsulfanylacetyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2S,3S,4S)-3-(2,2-difluoro-2-phenylsulfanylacetyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 139094089) has the molecular formula C16H14F2O3S and a molecular weight of 324.35 g/mol. Its IUPAC name is (1R,2S,3S,4S)-3-(2,2-difluoro-2-phenylsulfanylacetyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4S)-3-(2,2-difluoro-2-phenylsulfanylacetyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID139094089
Molecular FormulaC16H14F2O3S
Molecular Weight324.35 g/mol
Exact Mass324.06
IUPAC Name(1R,2S,3S,4S)-3-(2,2-difluoro-2-phenylsulfanylacetyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)C(F)(F)Sc2ccccc2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C16H14F2O3S/c17-16(18,22-11-4-2-1-3-5-11)14(19)12-9-6-7-10(8-9)13(12)15(20)21/h1-7,9-10,12-13H,8H2,(H,20,21)/t9-,10+,12+,13+/m1/s1
InChIKeyXRSDXVFLSZMGTG-URBCHYCLSA-N
XLogP3.46
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,5R,6R,7S)-5-[difluoro(phenylsulfanyl)methyl]-5-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 139094087
2-Phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 135039403
2,2,2-trifluoroethyl (1S,2R,4S)-2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 12036234
cis-methyl (1R,2S)-2-(2,2-difluoro-2-phenylsulfanylacetyl)cyclohexane-1-carboxylate
CID 71570784
2-(2-Bicyclo[2.2.1]heptanyl)-2-(2-fluorophenyl)sulfanylacetic acid
CID 114245645
(1S,2S,5R,6R,7R)-5-[difluoro(phenylsulfanyl)methyl]-5-hydroxy-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 132933234
5-[4-(1,1-Difluoroethylsulfanyl)phenyl]-2-(2-methylpropyl)-4-oxopentanoic acid
CID 158786628
7-[3-(Phenylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]heptanoic acid
CID 20215290
7-Oxo-3-phenylsulfanylbicyclo[3.2.0]heptane-2-carboxylic acid
CID 20404809
7-[(1S,2S,3R,4R)-3-(phenylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]heptanoic acid
CID 53973682
7-[3,5-Dimethyl-2-(phenylsulfanylmethyl)cyclopentyl]heptanoic acid
CID 57892171
7-[3-Methyl-5-oxo-2-(phenylsulfanylmethyl)cyclopentyl]heptanoic acid
CID 57892190

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S)-3-(2,2-difluoro-2-phenylsulfanylacetyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4S)-3-(2,2-difluoro-2-phenylsulfanylacetyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 139094089) is (1R,2S,3S,4S)-3-(2,2-difluoro-2-phenylsulfanylacetyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4S)-3-(2,2-difluoro-2-phenylsulfanylacetyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4S)-3-(2,2-difluoro-2-phenylsulfanylacetyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](C(=O)C(F)(F)Sc2ccccc2)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2S,3S,4S)-3-(2,2-difluoro-2-phenylsulfanylacetyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is XRSDXVFLSZMGTG-URBCHYCLSA-N. The full InChI is InChI=1S/C16H14F2O3S/c17-16(18,22-11-4-2-1-3-5-11)14(19)12-9-6-7-10(8-9)13(12)15(20)21/h1-7,9-10,12-13H,8H2,(H,20,21)/t9-,10+,12+,13+/m1/s1.
What are the key properties of (1R,2S,3S,4S)-3-(2,2-difluoro-2-phenylsulfanylacetyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3S,4S)-3-(2,2-difluoro-2-phenylsulfanylacetyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 324.35 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S)-3-(2,2-difluoro-2-phenylsulfanylacetyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 139094089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).