tert-butyl 2-[[4-[2-(trifluoromethyl)phenyl]sulfinyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate

C22H24F3NO5S — CID 143873826

IUPACtert-butyl 2-[[4-[2-(trifluoromethyl)phenyl]sulfinyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate
SMILESCC(C)(C)OC(=O)COCC1COc2ccccc2N1S(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C22H24F3NO5S/c1-21(2,3)31-20(27)14-29-12-15-13-30-18-10-6-5-9-17(18)26(15)32(28)19-11-7-4-8-16(19)22(23,24)25/h4-11,15H,12-14H2,1-3H3
InChIKeyRKRKKYGHHBQHHD-UHFFFAOYSA-N
MW471.50 g/mol
LogP4.35
Rot. Bonds6

About tert-butyl 2-[[4-[2-(trifluoromethyl)phenyl]sulfinyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate

tert-butyl 2-[[4-[2-(trifluoromethyl)phenyl]sulfinyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate (PubChem CID 143873826) has the molecular formula C22H24F3NO5S and a molecular weight of 471.50 g/mol. Its IUPAC name is tert-butyl 2-[[4-[2-(trifluoromethyl)phenyl]sulfinyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[2-(trifluoromethyl)phenyl]sulfinyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate
PubChem CID143873826
Molecular FormulaC22H24F3NO5S
Molecular Weight471.50 g/mol
Exact Mass471.13
IUPAC Nametert-butyl 2-[[4-[2-(trifluoromethyl)phenyl]sulfinyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate
SMILESCC(C)(C)OC(=O)COCC1COc2ccccc2N1S(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C22H24F3NO5S/c1-21(2,3)31-20(27)14-29-12-15-13-30-18-10-6-5-9-17(18)26(15)32(28)19-11-7-4-8-16(19)22(23,24)25/h4-11,15H,12-14H2,1-3H3
InChIKeyRKRKKYGHHBQHHD-UHFFFAOYSA-N
XLogP4.35
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[2-(trifluoromethyl)phenyl]sulfinyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate?
The IUPAC name of tert-butyl 2-[[4-[2-(trifluoromethyl)phenyl]sulfinyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate (CID 143873826) is tert-butyl 2-[[4-[2-(trifluoromethyl)phenyl]sulfinyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate.
What is the SMILES notation for tert-butyl 2-[[4-[2-(trifluoromethyl)phenyl]sulfinyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate?
The canonical SMILES for tert-butyl 2-[[4-[2-(trifluoromethyl)phenyl]sulfinyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate is CC(C)(C)OC(=O)COCC1COc2ccccc2N1S(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of tert-butyl 2-[[4-[2-(trifluoromethyl)phenyl]sulfinyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate?
The InChIKey is RKRKKYGHHBQHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO5S/c1-21(2,3)31-20(27)14-29-12-15-13-30-18-10-6-5-9-17(18)26(15)32(28)19-11-7-4-8-16(19)22(23,24)25/h4-11,15H,12-14H2,1-3H3.
What are the key properties of tert-butyl 2-[[4-[2-(trifluoromethyl)phenyl]sulfinyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate?
tert-butyl 2-[[4-[2-(trifluoromethyl)phenyl]sulfinyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate has a molecular weight of 471.50 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[2-(trifluoromethyl)phenyl]sulfinyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate is sourced from PubChem (CID 143873826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).