(1R,2R,3S,4S)-2-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C16H15F3O4S — CID 102281938

IUPAC(1R,2R,3S,4S)-2-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)[C@]2(C(=O)O)[C@H]3C=C[C@H](C3)[C@H]2C(F)(F)F)cc1
InChIInChI=1S/C16H15F3O4S/c1-9-2-6-12(7-3-9)24(22,23)15(14(20)21)11-5-4-10(8-11)13(15)16(17,18)19/h2-7,10-11,13H,8H2,1H3,(H,20,21)/t10-,11+,13-,15-/m1/s1
InChIKeyCXVLXNYVXYFSLY-NDPMZMCLSA-N
MW360.35 g/mol
LogP2.98
Rot. Bonds3

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

(1R,2R,3S,4S)-2-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 102281938) has the molecular formula C16H15F3O4S and a molecular weight of 360.35 g/mol. Its IUPAC name is (1R,2R,3S,4S)-2-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4S)-2-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID102281938
Molecular FormulaC16H15F3O4S
Molecular Weight360.35 g/mol
Exact Mass360.06
IUPAC Name(1R,2R,3S,4S)-2-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)[C@]2(C(=O)O)[C@H]3C=C[C@H](C3)[C@H]2C(F)(F)F)cc1
InChIInChI=1S/C16H15F3O4S/c1-9-2-6-12(7-3-9)24(22,23)15(14(20)21)11-5-4-10(8-11)13(15)16(17,18)19/h2-7,10-11,13H,8H2,1H3,(H,20,21)/t10-,11+,13-,15-/m1/s1
InChIKeyCXVLXNYVXYFSLY-NDPMZMCLSA-N
XLogP2.98
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 52.98
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

2-Phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 135039403
3-Cyclopentyl-2-(4-methanesulfonyl-3-trifluoromethyl-phenyl)-propionic acid
CID 12069504
3-cyclopentyl-2(R)-(4-methanesulfonyl-3-trifluoromethyl-phenyl)-propionic acid
CID 21356243
3-Cyclopentyl-2-(4-trifluoromethanesulfonyl-phenyl)propionic acid
CID 22315092
3-(4-Methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylic acid
CID 22917404
3-(4-Fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1-carboxylic acid
CID 22917687
4-[[4-(Trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylic acid
CID 58292108
1-Methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylic acid
CID 58292116
(3R)-3-(3,5-difluorophenyl)-3-[4-(methylsulfonyl)phenyl]propanoic acid
CID 58694778
2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-3a,7a-dihydroinden-1-yl]acetic acid
CID 59022160
2-Methyl-2-[4-(trifluoromethylsulfonyl)phenyl]cyclopropane-1-carboxylic acid
CID 67047404
3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylsulfonylphenyl)propanoic acid
CID 67492744

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S)-2-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3S,4S)-2-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 102281938) is (1R,2R,3S,4S)-2-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,4S)-2-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3S,4S)-2-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cc1ccc(S(=O)(=O)[C@]2(C(=O)O)[C@H]3C=C[C@H](C3)[C@H]2C(F)(F)F)cc1.
What is the InChIKey of (1R,2R,3S,4S)-2-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is CXVLXNYVXYFSLY-NDPMZMCLSA-N. The full InChI is InChI=1S/C16H15F3O4S/c1-9-2-6-12(7-3-9)24(22,23)15(14(20)21)11-5-4-10(8-11)13(15)16(17,18)19/h2-7,10-11,13H,8H2,1H3,(H,20,21)/t10-,11+,13-,15-/m1/s1.
What are the key properties of (1R,2R,3S,4S)-2-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3S,4S)-2-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 360.35 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S)-2-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 102281938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).