methyl 3-(tert-butylsulfinylamino)-3-[4-(4,4,4-trifluorobutoxy)phenyl]propanoate

C18H26F3NO4S — CID 123692474

IUPACmethyl 3-(tert-butylsulfinylamino)-3-[4-(4,4,4-trifluorobutoxy)phenyl]propanoate
SMILESCOC(=O)CC(NS(=O)C(C)(C)C)c1ccc(OCCCC(F)(F)F)cc1
InChIInChI=1S/C18H26F3NO4S/c1-17(2,3)27(24)22-15(12-16(23)25-4)13-6-8-14(9-7-13)26-11-5-10-18(19,20)21/h6-9,15,22H,5,10-12H2,1-4H3
InChIKeyGIEUBTZFUUHPDO-UHFFFAOYSA-N
MW409.47 g/mol
LogP4.06
Rot. Bonds9

About methyl 3-(tert-butylsulfinylamino)-3-[4-(4,4,4-trifluorobutoxy)phenyl]propanoate

methyl 3-(tert-butylsulfinylamino)-3-[4-(4,4,4-trifluorobutoxy)phenyl]propanoate (PubChem CID 123692474) has the molecular formula C18H26F3NO4S and a molecular weight of 409.47 g/mol. Its IUPAC name is methyl 3-(tert-butylsulfinylamino)-3-[4-(4,4,4-trifluorobutoxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-(tert-butylsulfinylamino)-3-[4-(4,4,4-trifluorobutoxy)phenyl]propanoate
PubChem CID123692474
Molecular FormulaC18H26F3NO4S
Molecular Weight409.47 g/mol
Exact Mass409.15
IUPAC Namemethyl 3-(tert-butylsulfinylamino)-3-[4-(4,4,4-trifluorobutoxy)phenyl]propanoate
SMILESCOC(=O)CC(NS(=O)C(C)(C)C)c1ccc(OCCCC(F)(F)F)cc1
InChIInChI=1S/C18H26F3NO4S/c1-17(2,3)27(24)22-15(12-16(23)25-4)13-6-8-14(9-7-13)26-11-5-10-18(19,20)21/h6-9,15,22H,5,10-12H2,1-4H3
InChIKeyGIEUBTZFUUHPDO-UHFFFAOYSA-N
XLogP4.06
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(tert-butylsulfinylamino)-3-[4-(4,4,4-trifluorobutoxy)phenyl]propanoate?
The IUPAC name of methyl 3-(tert-butylsulfinylamino)-3-[4-(4,4,4-trifluorobutoxy)phenyl]propanoate (CID 123692474) is methyl 3-(tert-butylsulfinylamino)-3-[4-(4,4,4-trifluorobutoxy)phenyl]propanoate.
What is the SMILES notation for methyl 3-(tert-butylsulfinylamino)-3-[4-(4,4,4-trifluorobutoxy)phenyl]propanoate?
The canonical SMILES for methyl 3-(tert-butylsulfinylamino)-3-[4-(4,4,4-trifluorobutoxy)phenyl]propanoate is COC(=O)CC(NS(=O)C(C)(C)C)c1ccc(OCCCC(F)(F)F)cc1.
What is the InChIKey of methyl 3-(tert-butylsulfinylamino)-3-[4-(4,4,4-trifluorobutoxy)phenyl]propanoate?
The InChIKey is GIEUBTZFUUHPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3NO4S/c1-17(2,3)27(24)22-15(12-16(23)25-4)13-6-8-14(9-7-13)26-11-5-10-18(19,20)21/h6-9,15,22H,5,10-12H2,1-4H3.
What are the key properties of methyl 3-(tert-butylsulfinylamino)-3-[4-(4,4,4-trifluorobutoxy)phenyl]propanoate?
methyl 3-(tert-butylsulfinylamino)-3-[4-(4,4,4-trifluorobutoxy)phenyl]propanoate has a molecular weight of 409.47 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(tert-butylsulfinylamino)-3-[4-(4,4,4-trifluorobutoxy)phenyl]propanoate is sourced from PubChem (CID 123692474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).