2-[3-[1-[[3-[2-(4-acetyloxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1-methoxy-1-oxopropan-2-yl]amino]propyl]phenyl]-4-methylbenzenesulfinate

C36H36NO8S- — CID 90942017

IUPAC2-[3-[1-[[3-[2-(4-acetyloxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1-methoxy-1-oxopropan-2-yl]amino]propyl]phenyl]-4-methylbenzenesulfinate
SMILESCCC(NC(Cc1ccc2c(c1)OCC(c1ccc(OC(C)=O)cc1)O2)C(=O)OC)c1cccc(-c2cc(C)ccc2S(=O)[O-])c1
InChIInChI=1S/C36H37NO8S/c1-5-30(27-8-6-7-26(20-27)29-17-22(2)9-16-35(29)46(40)41)37-31(36(39)42-4)18-24-10-15-32-33(19-24)43-21-34(45-32)25-11-13-28(14-12-25)44-23(3)38/h6-17,19-20,30-31,34,37H,5,18,21H2,1-4H3,(H,40,41)/p-1
InChIKeyBERXOVGULFSDEJ-UHFFFAOYSA-M
MW642.75 g/mol
LogP6.16
Rot. Bonds11

About 2-[3-[1-[[3-[2-(4-acetyloxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1-methoxy-1-oxopropan-2-yl]amino]propyl]phenyl]-4-methylbenzenesulfinate

2-[3-[1-[[3-[2-(4-acetyloxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1-methoxy-1-oxopropan-2-yl]amino]propyl]phenyl]-4-methylbenzenesulfinate (PubChem CID 90942017) has the molecular formula C36H36NO8S- and a molecular weight of 642.75 g/mol. Its IUPAC name is 2-[3-[1-[[3-[2-(4-acetyloxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1-methoxy-1-oxopropan-2-yl]amino]propyl]phenyl]-4-methylbenzenesulfinate.

Molecular Properties

Compound Name2-[3-[1-[[3-[2-(4-acetyloxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1-methoxy-1-oxopropan-2-yl]amino]propyl]phenyl]-4-methylbenzenesulfinate
PubChem CID90942017
Molecular FormulaC36H36NO8S-
Molecular Weight642.75 g/mol
Exact Mass642.22
IUPAC Name2-[3-[1-[[3-[2-(4-acetyloxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1-methoxy-1-oxopropan-2-yl]amino]propyl]phenyl]-4-methylbenzenesulfinate
SMILESCCC(NC(Cc1ccc2c(c1)OCC(c1ccc(OC(C)=O)cc1)O2)C(=O)OC)c1cccc(-c2cc(C)ccc2S(=O)[O-])c1
InChIInChI=1S/C36H37NO8S/c1-5-30(27-8-6-7-26(20-27)29-17-22(2)9-16-35(29)46(40)41)37-31(36(39)42-4)18-24-10-15-32-33(19-24)43-21-34(45-32)25-11-13-28(14-12-25)44-23(3)38/h6-17,19-20,30-31,34,37H,5,18,21H2,1-4H3,(H,40,41)/p-1
InChIKeyBERXOVGULFSDEJ-UHFFFAOYSA-M
XLogP6.16
TPSA123.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.75
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[[3-[2-(4-acetyloxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1-methoxy-1-oxopropan-2-yl]amino]propyl]phenyl]-4-methylbenzenesulfinate?
The IUPAC name of 2-[3-[1-[[3-[2-(4-acetyloxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1-methoxy-1-oxopropan-2-yl]amino]propyl]phenyl]-4-methylbenzenesulfinate (CID 90942017) is 2-[3-[1-[[3-[2-(4-acetyloxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1-methoxy-1-oxopropan-2-yl]amino]propyl]phenyl]-4-methylbenzenesulfinate.
What is the SMILES notation for 2-[3-[1-[[3-[2-(4-acetyloxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1-methoxy-1-oxopropan-2-yl]amino]propyl]phenyl]-4-methylbenzenesulfinate?
The canonical SMILES for 2-[3-[1-[[3-[2-(4-acetyloxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1-methoxy-1-oxopropan-2-yl]amino]propyl]phenyl]-4-methylbenzenesulfinate is CCC(NC(Cc1ccc2c(c1)OCC(c1ccc(OC(C)=O)cc1)O2)C(=O)OC)c1cccc(-c2cc(C)ccc2S(=O)[O-])c1.
What is the InChIKey of 2-[3-[1-[[3-[2-(4-acetyloxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1-methoxy-1-oxopropan-2-yl]amino]propyl]phenyl]-4-methylbenzenesulfinate?
The InChIKey is BERXOVGULFSDEJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H37NO8S/c1-5-30(27-8-6-7-26(20-27)29-17-22(2)9-16-35(29)46(40)41)37-31(36(39)42-4)18-24-10-15-32-33(19-24)43-21-34(45-32)25-11-13-28(14-12-25)44-23(3)38/h6-17,19-20,30-31,34,37H,5,18,21H2,1-4H3,(H,40,41)/p-1.
What are the key properties of 2-[3-[1-[[3-[2-(4-acetyloxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1-methoxy-1-oxopropan-2-yl]amino]propyl]phenyl]-4-methylbenzenesulfinate?
2-[3-[1-[[3-[2-(4-acetyloxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1-methoxy-1-oxopropan-2-yl]amino]propyl]phenyl]-4-methylbenzenesulfinate has a molecular weight of 642.75 g/mol, XLogP of 6.16, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[[3-[2-(4-acetyloxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1-methoxy-1-oxopropan-2-yl]amino]propyl]phenyl]-4-methylbenzenesulfinate is sourced from PubChem (CID 90942017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).