2-[(S)-(9,10-dioxoanthracen-1-yl)sulfinyl]benzoate

C21H11O5S- — CID 11890222

IUPAC2-[(S)-(9,10-dioxoanthracen-1-yl)sulfinyl]benzoate
SMILESO=C([O-])c1ccccc1[S@@](=O)c1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H12O5S/c22-19-12-6-1-2-7-13(12)20(23)18-15(19)9-5-11-17(18)27(26)16-10-4-3-8-14(16)21(24)25/h1-11H,(H,24,25)/p-1/t27-/m1/s1
InChIKeyHZPXBCLVXRDEFJ-HHHXNRCGSA-M
MW375.38 g/mol
LogP1.99
Rot. Bonds3

About 2-[(S)-(9,10-dioxoanthracen-1-yl)sulfinyl]benzoate

2-[(S)-(9,10-dioxoanthracen-1-yl)sulfinyl]benzoate (PubChem CID 11890222) has the molecular formula C21H11O5S- and a molecular weight of 375.38 g/mol. Its IUPAC name is 2-[(S)-(9,10-dioxoanthracen-1-yl)sulfinyl]benzoate.

Molecular Properties

Compound Name2-[(S)-(9,10-dioxoanthracen-1-yl)sulfinyl]benzoate
PubChem CID11890222
Molecular FormulaC21H11O5S-
Molecular Weight375.38 g/mol
Exact Mass375.03
IUPAC Name2-[(S)-(9,10-dioxoanthracen-1-yl)sulfinyl]benzoate
SMILESO=C([O-])c1ccccc1[S@@](=O)c1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H12O5S/c22-19-12-6-1-2-7-13(12)20(23)18-15(19)9-5-11-17(18)27(26)16-10-4-3-8-14(16)21(24)25/h1-11H,(H,24,25)/p-1/t27-/m1/s1
InChIKeyHZPXBCLVXRDEFJ-HHHXNRCGSA-M
XLogP1.99
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

9-oxofluorene-1-carboxylate
CID 6928439
dilithium;9,10-dioxoanthracene-1,2-dicarboxylate
CID 175522887
2-[2,3-bis(2-carboxylatophenyl)phenyl]benzoate;iron(3+)
CID 67068177
2-[(R)-[8-(hydroxymethyl)naphthalen-1-yl]sulfinyl]benzoate
CID 11888548
benzyl(triphenyl)phosphanium;2-(2-carboxyphenyl)sulfinylbenzoate
CID 18948060
9-oxofluorene-4-carbonyl chloride
CID 610142
N-methyl-9,10-dioxoanthracene-1-carboxamide
CID 71365214
1-(ethylamino)-9,10-dioxoanthracene-2-carboxylate
CID 7064882
2-(2-carboxyphenyl)sulfinylbenzoate;tetrapropylazanium
CID 18948207
2-(2-carboxyphenyl)sulfinylbenzoic acid;manganese
CID 67782178
N-(9,10-dioxoanthracen-1-yl)-9,10-dioxoanthracene-1-carboxamide
CID 3343697
anthracene-9,10-dione;phthalic acid
CID 158904853

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(9,10-dioxoanthracen-1-yl)sulfinyl]benzoate?
The IUPAC name of 2-[(S)-(9,10-dioxoanthracen-1-yl)sulfinyl]benzoate (CID 11890222) is 2-[(S)-(9,10-dioxoanthracen-1-yl)sulfinyl]benzoate.
What is the SMILES notation for 2-[(S)-(9,10-dioxoanthracen-1-yl)sulfinyl]benzoate?
The canonical SMILES for 2-[(S)-(9,10-dioxoanthracen-1-yl)sulfinyl]benzoate is O=C([O-])c1ccccc1[S@@](=O)c1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-[(S)-(9,10-dioxoanthracen-1-yl)sulfinyl]benzoate?
The InChIKey is HZPXBCLVXRDEFJ-HHHXNRCGSA-M. The full InChI is InChI=1S/C21H12O5S/c22-19-12-6-1-2-7-13(12)20(23)18-15(19)9-5-11-17(18)27(26)16-10-4-3-8-14(16)21(24)25/h1-11H,(H,24,25)/p-1/t27-/m1/s1.
What are the key properties of 2-[(S)-(9,10-dioxoanthracen-1-yl)sulfinyl]benzoate?
2-[(S)-(9,10-dioxoanthracen-1-yl)sulfinyl]benzoate has a molecular weight of 375.38 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(9,10-dioxoanthracen-1-yl)sulfinyl]benzoate is sourced from PubChem (CID 11890222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).