methyl 3-chlorosulfonyl-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate

C13H8ClF3O4S2 — CID 2778708

IUPACmethyl 3-chlorosulfonyl-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(F)(F)F)c(-c2ccccc2)c1S(=O)(=O)Cl
InChIInChI=1S/C13H8ClF3O4S2/c1-21-12(18)9-10(23(14,19)20)8(7-5-3-2-4-6-7)11(22-9)13(15,16)17/h2-6H,1H3
InChIKeyQTEYQFWTRAYGTC-UHFFFAOYSA-N
MW384.78 g/mol
LogP4.15
Rot. Bonds3

About methyl 3-chlorosulfonyl-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate

methyl 3-chlorosulfonyl-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate (PubChem CID 2778708) has the molecular formula C13H8ClF3O4S2 and a molecular weight of 384.78 g/mol. Its IUPAC name is methyl 3-chlorosulfonyl-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chlorosulfonyl-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
PubChem CID2778708
Molecular FormulaC13H8ClF3O4S2
Molecular Weight384.78 g/mol
Exact Mass383.95
IUPAC Namemethyl 3-chlorosulfonyl-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(F)(F)F)c(-c2ccccc2)c1S(=O)(=O)Cl
InChIInChI=1S/C13H8ClF3O4S2/c1-21-12(18)9-10(23(14,19)20)8(7-5-3-2-4-6-7)11(22-9)13(15,16)17/h2-6H,1H3
InChIKeyQTEYQFWTRAYGTC-UHFFFAOYSA-N
XLogP4.15
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.78
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chlorosulfonyl-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-chlorosulfonyl-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate (CID 2778708) is methyl 3-chlorosulfonyl-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-chlorosulfonyl-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-chlorosulfonyl-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate is COC(=O)c1sc(C(F)(F)F)c(-c2ccccc2)c1S(=O)(=O)Cl.
What is the InChIKey of methyl 3-chlorosulfonyl-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate?
The InChIKey is QTEYQFWTRAYGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3O4S2/c1-21-12(18)9-10(23(14,19)20)8(7-5-3-2-4-6-7)11(22-9)13(15,16)17/h2-6H,1H3.
What are the key properties of methyl 3-chlorosulfonyl-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate?
methyl 3-chlorosulfonyl-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate has a molecular weight of 384.78 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chlorosulfonyl-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate is sourced from PubChem (CID 2778708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).