propyl 3-chlorosulfonyl-4-(trifluoromethoxy)thiophene-2-carboxylate

C9H8ClF3O5S2 — CID 18434638

IUPACpropyl 3-chlorosulfonyl-4-(trifluoromethoxy)thiophene-2-carboxylate
SMILESCCCOC(=O)c1scc(OC(F)(F)F)c1S(=O)(=O)Cl
InChIInChI=1S/C9H8ClF3O5S2/c1-2-3-17-8(14)6-7(20(10,15)16)5(4-19-6)18-9(11,12)13/h4H,2-3H2,1H3
InChIKeyLATCRAWYIRIRHH-UHFFFAOYSA-N
MW352.74 g/mol
LogP3.14
Rot. Bonds5

About propyl 3-chlorosulfonyl-4-(trifluoromethoxy)thiophene-2-carboxylate

propyl 3-chlorosulfonyl-4-(trifluoromethoxy)thiophene-2-carboxylate (PubChem CID 18434638) has the molecular formula C9H8ClF3O5S2 and a molecular weight of 352.74 g/mol. Its IUPAC name is propyl 3-chlorosulfonyl-4-(trifluoromethoxy)thiophene-2-carboxylate.

Molecular Properties

Compound Namepropyl 3-chlorosulfonyl-4-(trifluoromethoxy)thiophene-2-carboxylate
PubChem CID18434638
Molecular FormulaC9H8ClF3O5S2
Molecular Weight352.74 g/mol
Exact Mass351.95
IUPAC Namepropyl 3-chlorosulfonyl-4-(trifluoromethoxy)thiophene-2-carboxylate
SMILESCCCOC(=O)c1scc(OC(F)(F)F)c1S(=O)(=O)Cl
InChIInChI=1S/C9H8ClF3O5S2/c1-2-3-17-8(14)6-7(20(10,15)16)5(4-19-6)18-9(11,12)13/h4H,2-3H2,1H3
InChIKeyLATCRAWYIRIRHH-UHFFFAOYSA-N
XLogP3.14
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.74
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 3-chlorosulfonyl-4-(trifluoromethoxy)thiophene-2-carboxylate
CID 18434602
propyl 3-chlorosulfonyl-4-fluorothiophene-2-carboxylate
CID 18434630
ethyl 3-chlorosulfonyl-4-ethylthiophene-2-carboxylate
CID 18434703
propyl 3-chlorosulfonylthiophene-2-carboxylate
CID 22417293
propyl 4-fluoro-3-isocyanatosulfonylthiophene-2-carboxylate
CID 18434642
ethyl 3-sulfamoyl-4-(trifluoromethyl)thiophene-2-carboxylate
CID 18434574
propyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate
CID 65396721
propyl 4-(trifluoromethyl)thiophene-2-carboxylate
CID 18434668
ethyl 4-ethyl-3-sulfamoylthiophene-2-carboxylate
CID 18434656
propyl 5-chlorosulfonyl-2,4-dimethoxybenzoate
CID 65398639
propyl 3-(trifluoromethyl)-1-benzothiophene-2-carboxylate
CID 154301993
butyl 4-(trifluoromethoxy)benzoate
CID 113220950

Frequently Asked Questions

What is the IUPAC name of propyl 3-chlorosulfonyl-4-(trifluoromethoxy)thiophene-2-carboxylate?
The IUPAC name of propyl 3-chlorosulfonyl-4-(trifluoromethoxy)thiophene-2-carboxylate (CID 18434638) is propyl 3-chlorosulfonyl-4-(trifluoromethoxy)thiophene-2-carboxylate.
What is the SMILES notation for propyl 3-chlorosulfonyl-4-(trifluoromethoxy)thiophene-2-carboxylate?
The canonical SMILES for propyl 3-chlorosulfonyl-4-(trifluoromethoxy)thiophene-2-carboxylate is CCCOC(=O)c1scc(OC(F)(F)F)c1S(=O)(=O)Cl.
What is the InChIKey of propyl 3-chlorosulfonyl-4-(trifluoromethoxy)thiophene-2-carboxylate?
The InChIKey is LATCRAWYIRIRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3O5S2/c1-2-3-17-8(14)6-7(20(10,15)16)5(4-19-6)18-9(11,12)13/h4H,2-3H2,1H3.
What are the key properties of propyl 3-chlorosulfonyl-4-(trifluoromethoxy)thiophene-2-carboxylate?
propyl 3-chlorosulfonyl-4-(trifluoromethoxy)thiophene-2-carboxylate has a molecular weight of 352.74 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-chlorosulfonyl-4-(trifluoromethoxy)thiophene-2-carboxylate is sourced from PubChem (CID 18434638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).