3-[(R)-[(2R)-butan-2-yl]sulfinyl]-2-ethyl-4-(trichloromethyl)benzoic acid

C14H17Cl3O3S — CID 125496790

IUPAC3-[(R)-[(2R)-butan-2-yl]sulfinyl]-2-ethyl-4-(trichloromethyl)benzoic acid
SMILESCCc1c(C(=O)O)ccc(C(Cl)(Cl)Cl)c1[S@](=O)[C@H](C)CC
InChIInChI=1S/C14H17Cl3O3S/c1-4-8(3)21(20)12-9(5-2)10(13(18)19)6-7-11(12)14(15,16)17/h6-8H,4-5H2,1-3H3,(H,18,19)/t8-,21-/m1/s1
InChIKeyIRDLVFASTNUNEV-IJSAXESFSA-N
MW371.71 g/mol
LogP4.68
Rot. Bonds5

About 3-[(R)-[(2R)-butan-2-yl]sulfinyl]-2-ethyl-4-(trichloromethyl)benzoic acid

3-[(R)-[(2R)-butan-2-yl]sulfinyl]-2-ethyl-4-(trichloromethyl)benzoic acid (PubChem CID 125496790) has the molecular formula C14H17Cl3O3S and a molecular weight of 371.71 g/mol. Its IUPAC name is 3-[(R)-[(2R)-butan-2-yl]sulfinyl]-2-ethyl-4-(trichloromethyl)benzoic acid.

Molecular Properties

Compound Name3-[(R)-[(2R)-butan-2-yl]sulfinyl]-2-ethyl-4-(trichloromethyl)benzoic acid
PubChem CID125496790
Molecular FormulaC14H17Cl3O3S
Molecular Weight371.71 g/mol
Exact Mass370.00
IUPAC Name3-[(R)-[(2R)-butan-2-yl]sulfinyl]-2-ethyl-4-(trichloromethyl)benzoic acid
SMILESCCc1c(C(=O)O)ccc(C(Cl)(Cl)Cl)c1[S@](=O)[C@H](C)CC
InChIInChI=1S/C14H17Cl3O3S/c1-4-8(3)21(20)12-9(5-2)10(13(18)19)6-7-11(12)14(15,16)17/h6-8H,4-5H2,1-3H3,(H,18,19)/t8-,21-/m1/s1
InChIKeyIRDLVFASTNUNEV-IJSAXESFSA-N
XLogP4.68
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.71
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(R)-[(2S)-butan-2-yl]sulfinyl]-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid
CID 125496669
4-[chloro(difluoro)methyl]-2-ethyl-3-[(S)-propan-2-ylsulfinyl]benzoic acid
CID 125497008
4-[dichloro(fluoro)methyl]-2-ethyl-3-[(R)-methylsulfinyl]benzoic acid
CID 125496718
2-ethyl-3-ethylsulfonyl-4-(trichloromethyl)benzoic acid
CID 125496858
4-[chloro(difluoro)methyl]-2-ethyl-3-[(S)-propylsulfinyl]benzoic acid
CID 125497283
3-[(S)-tert-butylsulfinyl]-2-ethyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 125496944
2-ethyl-3-ethylsulfanyl-4-(trichloromethyl)benzoic acid
CID 125496874
2-ethyl-3-[(R)-methylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 125497091
2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(R)-propylsulfinyl]benzoic acid
CID 125496837
2-methyl-4-(trichloromethyl)benzene-1,3-dicarboxylic acid
CID 159775036
4-[chloro(difluoro)methyl]-3-[(S)-ethylsulfinyl]-2-methylbenzoic acid
CID 125497078
2-ethyl-3-(2-methylpropylsulfonyl)-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 125497241

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-[(2R)-butan-2-yl]sulfinyl]-2-ethyl-4-(trichloromethyl)benzoic acid?
The IUPAC name of 3-[(R)-[(2R)-butan-2-yl]sulfinyl]-2-ethyl-4-(trichloromethyl)benzoic acid (CID 125496790) is 3-[(R)-[(2R)-butan-2-yl]sulfinyl]-2-ethyl-4-(trichloromethyl)benzoic acid.
What is the SMILES notation for 3-[(R)-[(2R)-butan-2-yl]sulfinyl]-2-ethyl-4-(trichloromethyl)benzoic acid?
The canonical SMILES for 3-[(R)-[(2R)-butan-2-yl]sulfinyl]-2-ethyl-4-(trichloromethyl)benzoic acid is CCc1c(C(=O)O)ccc(C(Cl)(Cl)Cl)c1[S@](=O)[C@H](C)CC.
What is the InChIKey of 3-[(R)-[(2R)-butan-2-yl]sulfinyl]-2-ethyl-4-(trichloromethyl)benzoic acid?
The InChIKey is IRDLVFASTNUNEV-IJSAXESFSA-N. The full InChI is InChI=1S/C14H17Cl3O3S/c1-4-8(3)21(20)12-9(5-2)10(13(18)19)6-7-11(12)14(15,16)17/h6-8H,4-5H2,1-3H3,(H,18,19)/t8-,21-/m1/s1.
What are the key properties of 3-[(R)-[(2R)-butan-2-yl]sulfinyl]-2-ethyl-4-(trichloromethyl)benzoic acid?
3-[(R)-[(2R)-butan-2-yl]sulfinyl]-2-ethyl-4-(trichloromethyl)benzoic acid has a molecular weight of 371.71 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-[(2R)-butan-2-yl]sulfinyl]-2-ethyl-4-(trichloromethyl)benzoic acid is sourced from PubChem (CID 125496790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).