9-oxo-6-phenylmethoxythioxanthene-4-carboxylate

C21H13O4S- — CID 163617571

IUPAC9-oxo-6-phenylmethoxythioxanthene-4-carboxylate
SMILESO=C([O-])c1cccc2c(=O)c3ccc(OCc4ccccc4)cc3sc12
InChIInChI=1S/C21H14O4S/c22-19-15-10-9-14(25-12-13-5-2-1-3-6-13)11-18(15)26-20-16(19)7-4-8-17(20)21(23)24/h1-11H,12H2,(H,23,24)/p-1
InChIKeyHLGWLTXOYDFWJA-UHFFFAOYSA-M
MW361.40 g/mol
LogP3.36
Rot. Bonds4

About 9-oxo-6-phenylmethoxythioxanthene-4-carboxylate

9-oxo-6-phenylmethoxythioxanthene-4-carboxylate (PubChem CID 163617571) has the molecular formula C21H13O4S- and a molecular weight of 361.40 g/mol. Its IUPAC name is 9-oxo-6-phenylmethoxythioxanthene-4-carboxylate.

Molecular Properties

Compound Name9-oxo-6-phenylmethoxythioxanthene-4-carboxylate
PubChem CID163617571
Molecular FormulaC21H13O4S-
Molecular Weight361.40 g/mol
Exact Mass361.05
IUPAC Name9-oxo-6-phenylmethoxythioxanthene-4-carboxylate
SMILESO=C([O-])c1cccc2c(=O)c3ccc(OCc4ccccc4)cc3sc12
InChIInChI=1S/C21H14O4S/c22-19-15-10-9-14(25-12-13-5-2-1-3-6-13)11-18(15)26-20-16(19)7-4-8-17(20)21(23)24/h1-11H,12H2,(H,23,24)/p-1
InChIKeyHLGWLTXOYDFWJA-UHFFFAOYSA-M
XLogP3.36
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-6-phenylmethoxy-1-benzothiophen-2-ol
CID 21186569
3-phenylmethoxybenzo[c]chromen-6-one
CID 2787564
8-methyl-2-(4-phenylmethoxyphenyl)quinoline-4-carboxylate
CID 7139650
2-[(4-phenylmethoxyphenyl)carbamoyl]benzoate
CID 7033170
3,5-bis(phenylmethoxy)benzoate
CID 6986896
4-(naphthalen-1-ylmethoxy)-2-phenylmethoxybenzoic acid
CID 10596178
CID 174036817
CID 174036817
2-carboxy-5-phenylmethoxyphenolate
CID 86309199
2-[(3-phenylmethoxyphenyl)methoxy]benzamide
CID 60603891
3,4-dihydroxy-7-phenylmethoxy-1H-quinolin-2-one
CID 139717983
2-[2,5-bis(phenylmethoxy)phenyl]acetic acid
CID 14802088
ethane;4-phenylmethoxyphthalic acid
CID 90802135

Frequently Asked Questions

What is the IUPAC name of 9-oxo-6-phenylmethoxythioxanthene-4-carboxylate?
The IUPAC name of 9-oxo-6-phenylmethoxythioxanthene-4-carboxylate (CID 163617571) is 9-oxo-6-phenylmethoxythioxanthene-4-carboxylate.
What is the SMILES notation for 9-oxo-6-phenylmethoxythioxanthene-4-carboxylate?
The canonical SMILES for 9-oxo-6-phenylmethoxythioxanthene-4-carboxylate is O=C([O-])c1cccc2c(=O)c3ccc(OCc4ccccc4)cc3sc12.
What is the InChIKey of 9-oxo-6-phenylmethoxythioxanthene-4-carboxylate?
The InChIKey is HLGWLTXOYDFWJA-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H14O4S/c22-19-15-10-9-14(25-12-13-5-2-1-3-6-13)11-18(15)26-20-16(19)7-4-8-17(20)21(23)24/h1-11H,12H2,(H,23,24)/p-1.
What are the key properties of 9-oxo-6-phenylmethoxythioxanthene-4-carboxylate?
9-oxo-6-phenylmethoxythioxanthene-4-carboxylate has a molecular weight of 361.40 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxo-6-phenylmethoxythioxanthene-4-carboxylate is sourced from PubChem (CID 163617571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).