2-hydroxypropane-1-sulfonic acid;thioxanthen-9-one

C16H16O5S2 — CID 174560627

IUPAC2-hydroxypropane-1-sulfonic acid;thioxanthen-9-one
SMILESCC(O)CS(=O)(=O)O.O=c1c2ccccc2sc2ccccc12
InChIInChI=1S/C13H8OS.C3H8O4S/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;1-3(4)2-8(5,6)7/h1-8H;3-4H,2H2,1H3,(H,5,6,7)
InChIKeyRZGILGBHKOTWSR-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.67
Rot. Bonds2

About 2-hydroxypropane-1-sulfonic acid;thioxanthen-9-one

2-hydroxypropane-1-sulfonic acid;thioxanthen-9-one (PubChem CID 174560627) has the molecular formula C16H16O5S2 and a molecular weight of 352.43 g/mol. Its IUPAC name is 2-hydroxypropane-1-sulfonic acid;thioxanthen-9-one.

Molecular Properties

Compound Name2-hydroxypropane-1-sulfonic acid;thioxanthen-9-one
PubChem CID174560627
Molecular FormulaC16H16O5S2
Molecular Weight352.43 g/mol
Exact Mass352.04
IUPAC Name2-hydroxypropane-1-sulfonic acid;thioxanthen-9-one
SMILESCC(O)CS(=O)(=O)O.O=c1c2ccccc2sc2ccccc12
InChIInChI=1S/C13H8OS.C3H8O4S/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;1-3(4)2-8(5,6)7/h1-8H;3-4H,2H2,1H3,(H,5,6,7)
InChIKeyRZGILGBHKOTWSR-UHFFFAOYSA-N
XLogP2.67
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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CID 87204647
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CID 171418364
1-propan-2-ylsulfinylthioxanthen-9-one
CID 174529471
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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1-sulfonic acid;thioxanthen-9-one?
The IUPAC name of 2-hydroxypropane-1-sulfonic acid;thioxanthen-9-one (CID 174560627) is 2-hydroxypropane-1-sulfonic acid;thioxanthen-9-one.
What is the SMILES notation for 2-hydroxypropane-1-sulfonic acid;thioxanthen-9-one?
The canonical SMILES for 2-hydroxypropane-1-sulfonic acid;thioxanthen-9-one is CC(O)CS(=O)(=O)O.O=c1c2ccccc2sc2ccccc12.
What is the InChIKey of 2-hydroxypropane-1-sulfonic acid;thioxanthen-9-one?
The InChIKey is RZGILGBHKOTWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8OS.C3H8O4S/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;1-3(4)2-8(5,6)7/h1-8H;3-4H,2H2,1H3,(H,5,6,7).
What are the key properties of 2-hydroxypropane-1-sulfonic acid;thioxanthen-9-one?
2-hydroxypropane-1-sulfonic acid;thioxanthen-9-one has a molecular weight of 352.43 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1-sulfonic acid;thioxanthen-9-one is sourced from PubChem (CID 174560627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).