methyl 2-chloro-2,3,3-trifluoro-1-phenylsulfanylcyclobutane-1-carboxylate

C12H10ClF3O2S — CID 14984519

IUPACmethyl 2-chloro-2,3,3-trifluoro-1-phenylsulfanylcyclobutane-1-carboxylate
SMILESCOC(=O)C1(Sc2ccccc2)CC(F)(F)C1(F)Cl
InChIInChI=1S/C12H10ClF3O2S/c1-18-9(17)10(7-11(14,15)12(10,13)16)19-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyVXALPRLGZBDJAI-UHFFFAOYSA-N
MW310.72 g/mol
LogP3.63
Rot. Bonds3

About methyl 2-chloro-2,3,3-trifluoro-1-phenylsulfanylcyclobutane-1-carboxylate

methyl 2-chloro-2,3,3-trifluoro-1-phenylsulfanylcyclobutane-1-carboxylate (PubChem CID 14984519) has the molecular formula C12H10ClF3O2S and a molecular weight of 310.72 g/mol. Its IUPAC name is methyl 2-chloro-2,3,3-trifluoro-1-phenylsulfanylcyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-2,3,3-trifluoro-1-phenylsulfanylcyclobutane-1-carboxylate
PubChem CID14984519
Molecular FormulaC12H10ClF3O2S
Molecular Weight310.72 g/mol
Exact Mass310.00
IUPAC Namemethyl 2-chloro-2,3,3-trifluoro-1-phenylsulfanylcyclobutane-1-carboxylate
SMILESCOC(=O)C1(Sc2ccccc2)CC(F)(F)C1(F)Cl
InChIInChI=1S/C12H10ClF3O2S/c1-18-9(17)10(7-11(14,15)12(10,13)16)19-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyVXALPRLGZBDJAI-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.72
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3,3,3-trifluoro-2-phenylsulfanyl-2-(trifluoromethyl)propanoate
CID 23273029
methyl (3S)-4,4,4-trifluoro-3-(phenylsulfanylmethyl)butanoate
CID 13675215
Ethyl 1-[4-(trifluoromethyl)phenyl]sulfanylcyclobutane-1-carboxylate
CID 58198736
Methyl 3-(3,4-difluorophenyl)sulfanylbicyclo[1.1.1]pentane-1-carboxylate
CID 177727532
Methyl 3-methyl-3-phenylsulfanylcyclobutane-1-carboxylate
CID 12586518
Ethyl 2-phenylsulfanyl-2-(trifluoromethyl)pent-4-enoate
CID 15092783
1-(2,5-Difluorophenyl)sulfanylcyclobutane-1-carboxylic acid
CID 116855431
1-(3,4-Difluorophenyl)sulfanylcyclobutane-1-carboxylic acid
CID 116855432
1-(2,4-Difluorophenyl)sulfanylcyclobutane-1-carboxylic acid
CID 116855438
Methyl 1-(4-fluorophenyl)sulfanylcyclobutane-1-carboxylate
CID 117035056
Methyl 1-(phenylsulfinyl)cyclobutanecarboxylate
CID 13999405
Ethyl 1-(4-chlorophenyl)sulfanylcyclobutane-1-carboxylate
CID 58198544

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-2,3,3-trifluoro-1-phenylsulfanylcyclobutane-1-carboxylate?
The IUPAC name of methyl 2-chloro-2,3,3-trifluoro-1-phenylsulfanylcyclobutane-1-carboxylate (CID 14984519) is methyl 2-chloro-2,3,3-trifluoro-1-phenylsulfanylcyclobutane-1-carboxylate.
What is the SMILES notation for methyl 2-chloro-2,3,3-trifluoro-1-phenylsulfanylcyclobutane-1-carboxylate?
The canonical SMILES for methyl 2-chloro-2,3,3-trifluoro-1-phenylsulfanylcyclobutane-1-carboxylate is COC(=O)C1(Sc2ccccc2)CC(F)(F)C1(F)Cl.
What is the InChIKey of methyl 2-chloro-2,3,3-trifluoro-1-phenylsulfanylcyclobutane-1-carboxylate?
The InChIKey is VXALPRLGZBDJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3O2S/c1-18-9(17)10(7-11(14,15)12(10,13)16)19-8-5-3-2-4-6-8/h2-6H,7H2,1H3.
What are the key properties of methyl 2-chloro-2,3,3-trifluoro-1-phenylsulfanylcyclobutane-1-carboxylate?
methyl 2-chloro-2,3,3-trifluoro-1-phenylsulfanylcyclobutane-1-carboxylate has a molecular weight of 310.72 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-2,3,3-trifluoro-1-phenylsulfanylcyclobutane-1-carboxylate is sourced from PubChem (CID 14984519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).