sodium 2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropane-1-sulfonate

C16H13NaO6S2 — CID 59148553

IUPACsodium 2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropane-1-sulfonate
SMILESO=c1c2ccccc2sc2ccc(OCC(O)CS(=O)(=O)[O-])cc12.[Na+]
InChIInChI=1S/C16H14O6S2.Na/c17-10(9-24(19,20)21)8-22-11-5-6-15-13(7-11)16(18)12-3-1-2-4-14(12)23-15;/h1-7,10,17H,8-9H2,(H,19,20,21);/q;+1/p-1
InChIKeyXJEFRSXCLUJQIZ-UHFFFAOYSA-M
MW388.40 g/mol
LogP-1.30
Rot. Bonds5

About sodium 2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropane-1-sulfonate

sodium 2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropane-1-sulfonate (PubChem CID 59148553) has the molecular formula C16H13NaO6S2 and a molecular weight of 388.40 g/mol. Its IUPAC name is sodium 2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropane-1-sulfonate.

Molecular Properties

Compound Namesodium 2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropane-1-sulfonate
PubChem CID59148553
Molecular FormulaC16H13NaO6S2
Molecular Weight388.40 g/mol
Exact Mass388.01
IUPAC Namesodium 2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropane-1-sulfonate
SMILESO=c1c2ccccc2sc2ccc(OCC(O)CS(=O)(=O)[O-])cc12.[Na+]
InChIInChI=1S/C16H14O6S2.Na/c17-10(9-24(19,20)21)8-22-11-5-6-15-13(7-11)16(18)12-3-1-2-4-14(12)23-15;/h1-7,10,17H,8-9H2,(H,19,20,21);/q;+1/p-1
InChIKeyXJEFRSXCLUJQIZ-UHFFFAOYSA-M
XLogP-1.30
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 5-1.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-(phenylsulfonyl)ethanone
CID 975410
2-Methoxyethyl 2-(9,10,10-trioxothioxanthen-2-yl)oxyacetate
CID 10571555
1-(10,10-Dioxo-10H-10lambda*6*-phenoxathiin-1-yl)-ethanone
CID 10333539
2-(Carboxymethoxy)thioxanthone
CID 3019853
2-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-(3,4-dimethoxyphenyl)ethanone
CID 2368090
2-[(Oxiran-2-YL)methoxy]-9H-thioxanthen-9-one
CID 16756917
2-(Benzyloxy)-9H-thioxanthen-9-one
CID 71356248
2-Isopropoxythioxanthone
CID 85759175
4-(2,3-Dihydroxy-propoxy)-1-fluoro-thioxanthen-9-one
CID 67285453
(2,2-dimethyl-4-oxo-3H-thiochromen-6-yl) trifluoromethanesulfonate;6-methoxy-2,2-dimethyl-3H-thiochromen-4-one
CID 87148671
1-[3-[(3-Fluorophenyl)sulfonyl-(oxiran-2-yl)methoxy]phenyl]ethanone
CID 87485328
1-Fluoro-4-(2-hydroxypropoxy)thioxanthen-9-one
CID 144366520

Frequently Asked Questions

What is the IUPAC name of sodium 2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropane-1-sulfonate?
The IUPAC name of sodium 2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropane-1-sulfonate (CID 59148553) is sodium 2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropane-1-sulfonate.
What is the SMILES notation for sodium 2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropane-1-sulfonate?
The canonical SMILES for sodium 2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropane-1-sulfonate is O=c1c2ccccc2sc2ccc(OCC(O)CS(=O)(=O)[O-])cc12.[Na+].
What is the InChIKey of sodium 2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropane-1-sulfonate?
The InChIKey is XJEFRSXCLUJQIZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14O6S2.Na/c17-10(9-24(19,20)21)8-22-11-5-6-15-13(7-11)16(18)12-3-1-2-4-14(12)23-15;/h1-7,10,17H,8-9H2,(H,19,20,21);/q;+1/p-1.
What are the key properties of sodium 2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropane-1-sulfonate?
sodium 2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropane-1-sulfonate has a molecular weight of 388.40 g/mol, XLogP of -1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropane-1-sulfonate is sourced from PubChem (CID 59148553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).