(9-oxo-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2(7),3,5-tetraen-5-yl) propane-1-sulfonate

C18H22O5S — CID 73213114

IUPAC(9-oxo-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2(7),3,5-tetraen-5-yl) propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCCCC3
InChIInChI=1S/C18H22O5S/c1-2-11-24(20,21)23-13-9-10-15-14-7-5-3-4-6-8-16(14)18(19)22-17(15)12-13/h9-10,12H,2-8,11H2,1H3
InChIKeyASTIXQNOCMZFEM-UHFFFAOYSA-N
MW350.44 g/mol
LogP3.57
Rot. Bonds4

About (9-oxo-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2(7),3,5-tetraen-5-yl) propane-1-sulfonate

(9-oxo-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2(7),3,5-tetraen-5-yl) propane-1-sulfonate (PubChem CID 73213114) has the molecular formula C18H22O5S and a molecular weight of 350.44 g/mol. Its IUPAC name is (9-oxo-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2(7),3,5-tetraen-5-yl) propane-1-sulfonate.

Molecular Properties

Compound Name(9-oxo-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2(7),3,5-tetraen-5-yl) propane-1-sulfonate
PubChem CID73213114
Molecular FormulaC18H22O5S
Molecular Weight350.44 g/mol
Exact Mass350.12
IUPAC Name(9-oxo-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2(7),3,5-tetraen-5-yl) propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCCCC3
InChIInChI=1S/C18H22O5S/c1-2-11-24(20,21)23-13-9-10-15-14-7-5-3-4-6-8-16(14)18(19)22-17(15)12-13/h9-10,12H,2-8,11H2,1H3
InChIKeyASTIXQNOCMZFEM-UHFFFAOYSA-N
XLogP3.57
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-diethoxyphosphinothioyloxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 11307
2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]propanoic acid
CID 23856862
3-[(1R)-2-oxocyclohexyl]oxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 931760
ethyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055070
3-(3,3-dimethyl-2-oxobutoxy)-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 4914813
3-[hydroxy-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]phosphinothioyl]oxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 122188146
methyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055069
ethyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate
CID 4187099
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) acetate
CID 764192
3-[(1R)-2-oxocyclohexyl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 2270432
O-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)] N,N-dimethylcarbamothioate
CID 15714359
3-[2-(4-methoxyphenyl)-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 4617441

Frequently Asked Questions

What is the IUPAC name of (9-oxo-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2(7),3,5-tetraen-5-yl) propane-1-sulfonate?
The IUPAC name of (9-oxo-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2(7),3,5-tetraen-5-yl) propane-1-sulfonate (CID 73213114) is (9-oxo-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2(7),3,5-tetraen-5-yl) propane-1-sulfonate.
What is the SMILES notation for (9-oxo-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2(7),3,5-tetraen-5-yl) propane-1-sulfonate?
The canonical SMILES for (9-oxo-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2(7),3,5-tetraen-5-yl) propane-1-sulfonate is CCCS(=O)(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCCCC3.
What is the InChIKey of (9-oxo-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2(7),3,5-tetraen-5-yl) propane-1-sulfonate?
The InChIKey is ASTIXQNOCMZFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5S/c1-2-11-24(20,21)23-13-9-10-15-14-7-5-3-4-6-8-16(14)18(19)22-17(15)12-13/h9-10,12H,2-8,11H2,1H3.
What are the key properties of (9-oxo-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2(7),3,5-tetraen-5-yl) propane-1-sulfonate?
(9-oxo-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2(7),3,5-tetraen-5-yl) propane-1-sulfonate has a molecular weight of 350.44 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9-oxo-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2(7),3,5-tetraen-5-yl) propane-1-sulfonate is sourced from PubChem (CID 73213114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).