methyl 5-tert-butyl-3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylate

C19H23ClO4S2 — CID 2739081

IUPACmethyl 5-tert-butyl-3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(C)(C)C)cc1CS(=O)(=O)c1cc(C)c(Cl)cc1C
InChIInChI=1S/C19H23ClO4S2/c1-11-8-15(12(2)7-14(11)20)26(22,23)10-13-9-16(19(3,4)5)25-17(13)18(21)24-6/h7-9H,10H2,1-6H3
InChIKeyYJIXTBHLNMZQHO-UHFFFAOYSA-N
MW414.98 g/mol
LogP5.08
Rot. Bonds4

About methyl 5-tert-butyl-3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylate

methyl 5-tert-butyl-3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylate (PubChem CID 2739081) has the molecular formula C19H23ClO4S2 and a molecular weight of 414.98 g/mol. Its IUPAC name is methyl 5-tert-butyl-3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-tert-butyl-3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylate
PubChem CID2739081
Molecular FormulaC19H23ClO4S2
Molecular Weight414.98 g/mol
Exact Mass414.07
IUPAC Namemethyl 5-tert-butyl-3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(C)(C)C)cc1CS(=O)(=O)c1cc(C)c(Cl)cc1C
InChIInChI=1S/C19H23ClO4S2/c1-11-8-15(12(2)7-14(11)20)26(22,23)10-13-9-16(19(3,4)5)25-17(13)18(21)24-6/h7-9H,10H2,1-6H3
InChIKeyYJIXTBHLNMZQHO-UHFFFAOYSA-N
XLogP5.08
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.98
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-tert-butyl-3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-tert-butyl-3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylate (CID 2739081) is methyl 5-tert-butyl-3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-tert-butyl-3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-tert-butyl-3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylate is COC(=O)c1sc(C(C)(C)C)cc1CS(=O)(=O)c1cc(C)c(Cl)cc1C.
What is the InChIKey of methyl 5-tert-butyl-3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylate?
The InChIKey is YJIXTBHLNMZQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClO4S2/c1-11-8-15(12(2)7-14(11)20)26(22,23)10-13-9-16(19(3,4)5)25-17(13)18(21)24-6/h7-9H,10H2,1-6H3.
What are the key properties of methyl 5-tert-butyl-3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylate?
methyl 5-tert-butyl-3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylate has a molecular weight of 414.98 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-tert-butyl-3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylate is sourced from PubChem (CID 2739081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).