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

C14H20O7S — CID 20583457

IUPAC2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-sulfinic acid
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)
InChIKeyQBOKYVPAQXVUJR-UHFFFAOYSA-N
MW332.37 g/mol
LogP1.09
Rot. Bonds1

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

2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-sulfinic acid (PubChem CID 20583457) has the molecular formula C14H20O7S and a molecular weight of 332.37 g/mol. Its IUPAC name is 2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-sulfinic acid.

Molecular Properties

Compound Name2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-sulfinic acid
PubChem CID20583457
Molecular FormulaC14H20O7S
Molecular Weight332.37 g/mol
Exact Mass332.09
IUPAC Name2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-sulfinic acid
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)
InChIKeyQBOKYVPAQXVUJR-UHFFFAOYSA-N
XLogP1.09
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-sulfinate
CID 20583456
2,3-dihydro-1-benzofuran-5-sulfinic acid
CID 22069128
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
3,4-dihydro-2H-chromene-6-sulfinic acid
CID 56986109
(25-borono-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl)boronic acid
CID 102194902
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)butan-2-one
CID 115479410
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-sulfinyl chloride
CID 130948581
4,7,10,14,17,20-hexaoxatricyclo[11.7.0.03,11]icosa-1(13),2,11-triene
CID 176853377
1-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethanone
CID 115479414
2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate
CID 6922950

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-sulfinic acid?
The IUPAC name of 2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-sulfinic acid (CID 20583457) is 2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-sulfinic acid.
What is the SMILES notation for 2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-sulfinic acid?
The canonical SMILES for 2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-sulfinic acid 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-sulfinic acid?
The InChIKey is QBOKYVPAQXVUJR-UHFFFAOYSA-N. 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).
What are the key properties of 2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-sulfinic acid?
2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-sulfinic acid has a molecular weight of 332.37 g/mol, XLogP of 1.09, 1 rotatable bonds, 1 hydrogen bond donors, and 6 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-sulfinic acid is sourced from PubChem (CID 20583457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).