4-[dichloro(fluoro)methyl]-2-ethyl-3-[(R)-methylsulfinyl]benzoic acid

C11H11Cl2FO3S — CID 125496718

IUPAC4-[dichloro(fluoro)methyl]-2-ethyl-3-[(R)-methylsulfinyl]benzoic acid
SMILESCCc1c(C(=O)O)ccc(C(F)(Cl)Cl)c1[S@@](C)=O
InChIInChI=1S/C11H11Cl2FO3S/c1-3-6-7(10(15)16)4-5-8(11(12,13)14)9(6)18(2)17/h4-5H,3H2,1-2H3,(H,15,16)/t18-/m1/s1
InChIKeyHDNJQUXQCSYOCS-GOSISDBHSA-N
MW313.18 g/mol
LogP3.24
Rot. Bonds4

About 4-[dichloro(fluoro)methyl]-2-ethyl-3-[(R)-methylsulfinyl]benzoic acid

4-[dichloro(fluoro)methyl]-2-ethyl-3-[(R)-methylsulfinyl]benzoic acid (PubChem CID 125496718) has the molecular formula C11H11Cl2FO3S and a molecular weight of 313.18 g/mol. Its IUPAC name is 4-[dichloro(fluoro)methyl]-2-ethyl-3-[(R)-methylsulfinyl]benzoic acid.

Molecular Properties

Compound Name4-[dichloro(fluoro)methyl]-2-ethyl-3-[(R)-methylsulfinyl]benzoic acid
PubChem CID125496718
Molecular FormulaC11H11Cl2FO3S
Molecular Weight313.18 g/mol
Exact Mass311.98
IUPAC Name4-[dichloro(fluoro)methyl]-2-ethyl-3-[(R)-methylsulfinyl]benzoic acid
SMILESCCc1c(C(=O)O)ccc(C(F)(Cl)Cl)c1[S@@](C)=O
InChIInChI=1S/C11H11Cl2FO3S/c1-3-6-7(10(15)16)4-5-8(11(12,13)14)9(6)18(2)17/h4-5H,3H2,1-2H3,(H,15,16)/t18-/m1/s1
InChIKeyHDNJQUXQCSYOCS-GOSISDBHSA-N
XLogP3.24
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 53.24
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

2-ethyl-3-[(R)-methylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 125497091
4-[chloro(difluoro)methyl]-2-ethyl-3-[(S)-propan-2-ylsulfinyl]benzoic acid
CID 125497008
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
3-[(R)-[(2R)-butan-2-yl]sulfinyl]-2-ethyl-4-(trichloromethyl)benzoic acid
CID 125496790
2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(R)-propylsulfinyl]benzoic acid
CID 125496837
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]-3-[(S)-ethylsulfinyl]-2-methylbenzoic acid
CID 125497078
2-ethyl-3-ethylsulfonyl-4-(trichloromethyl)benzoic acid
CID 125496858
2-ethyl-3-ethylsulfanyl-4-(trichloromethyl)benzoic acid
CID 125496874
3-[(S)-ethylsulfinyl]-2-methyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 125496893
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 4-[dichloro(fluoro)methyl]-2-ethyl-3-[(R)-methylsulfinyl]benzoic acid?
The IUPAC name of 4-[dichloro(fluoro)methyl]-2-ethyl-3-[(R)-methylsulfinyl]benzoic acid (CID 125496718) is 4-[dichloro(fluoro)methyl]-2-ethyl-3-[(R)-methylsulfinyl]benzoic acid.
What is the SMILES notation for 4-[dichloro(fluoro)methyl]-2-ethyl-3-[(R)-methylsulfinyl]benzoic acid?
The canonical SMILES for 4-[dichloro(fluoro)methyl]-2-ethyl-3-[(R)-methylsulfinyl]benzoic acid is CCc1c(C(=O)O)ccc(C(F)(Cl)Cl)c1[S@@](C)=O.
What is the InChIKey of 4-[dichloro(fluoro)methyl]-2-ethyl-3-[(R)-methylsulfinyl]benzoic acid?
The InChIKey is HDNJQUXQCSYOCS-GOSISDBHSA-N. The full InChI is InChI=1S/C11H11Cl2FO3S/c1-3-6-7(10(15)16)4-5-8(11(12,13)14)9(6)18(2)17/h4-5H,3H2,1-2H3,(H,15,16)/t18-/m1/s1.
What are the key properties of 4-[dichloro(fluoro)methyl]-2-ethyl-3-[(R)-methylsulfinyl]benzoic acid?
4-[dichloro(fluoro)methyl]-2-ethyl-3-[(R)-methylsulfinyl]benzoic acid has a molecular weight of 313.18 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dichloro(fluoro)methyl]-2-ethyl-3-[(R)-methylsulfinyl]benzoic acid is sourced from PubChem (CID 125496718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).