2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-sulfinate

C14H19O7S- — CID 20583456

IUPAC2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-sulfinate
SMILESO=S([O-])c1ccc2c(c1)OCCOCCOCCOCCO2
InChIInChI=1S/C14H20O7S/c15-22(16)12-1-2-13-14(11-12)21-10-8-19-6-4-17-3-5-18-7-9-20-13/h1-2,11H,3-10H2,(H,15,16)/p-1
InChIKeyQBOKYVPAQXVUJR-UHFFFAOYSA-M
MW331.37 g/mol
LogP0.75
Rot. Bonds1

About 2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-sulfinate

2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-sulfinate (PubChem CID 20583456) has the molecular formula C14H19O7S- and a molecular weight of 331.37 g/mol. Its IUPAC name is 2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-sulfinate.

Molecular Properties

Compound Name2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-sulfinate
PubChem CID20583456
Molecular FormulaC14H19O7S-
Molecular Weight331.37 g/mol
Exact Mass331.09
IUPAC Name2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-sulfinate
SMILESO=S([O-])c1ccc2c(c1)OCCOCCOCCOCCO2
InChIInChI=1S/C14H20O7S/c15-22(16)12-1-2-13-14(11-12)21-10-8-19-6-4-17-3-5-18-7-9-20-13/h1-2,11H,3-10H2,(H,15,16)/p-1
InChIKeyQBOKYVPAQXVUJR-UHFFFAOYSA-M
XLogP0.75
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-sulfinic acid
CID 20583457
17-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 23636185
20-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
CID 101436486
3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinate;2-pyrrolidin-1-ylaniline
CID 156797037
3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinyl chloride
CID 130948581
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-diol
CID 13273773
4,7,10,14,17,20-hexaoxatricyclo[11.7.0.03,11]icosa-1(13),2,11-triene
CID 176853377
2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate
CID 6922950
29-nitro-2,5,8,11,14,17,20,23,26-nonaoxabicyclo[25.4.0]hentriaconta-1(27),28,30-triene
CID 14294030
2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine
CID 2724802
14,30-dimethyl-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaene
CID 90365748
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)butan-2-one
CID 115479410

Frequently Asked Questions

What is the IUPAC name of 2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-sulfinate?
The IUPAC name of 2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-sulfinate (CID 20583456) is 2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-sulfinate.
What is the SMILES notation for 2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-sulfinate?
The canonical SMILES for 2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-sulfinate is O=S([O-])c1ccc2c(c1)OCCOCCOCCOCCO2.
What is the InChIKey of 2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-sulfinate?
The InChIKey is QBOKYVPAQXVUJR-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H20O7S/c15-22(16)12-1-2-13-14(11-12)21-10-8-19-6-4-17-3-5-18-7-9-20-13/h1-2,11H,3-10H2,(H,15,16)/p-1.
What are the key properties of 2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-sulfinate?
2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-sulfinate has a molecular weight of 331.37 g/mol, XLogP of 0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-sulfinate is sourced from PubChem (CID 20583456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).