sodium 4-(9,10-dioxophenanthren-2-yl)benzenesulfonate

C20H11NaO5S — CID 140610885

IUPACsodium 4-(9,10-dioxophenanthren-2-yl)benzenesulfonate
SMILESO=C1C(=O)c2cc(-c3ccc(S(=O)(=O)[O-])cc3)ccc2-c2ccccc21.[Na+]
InChIInChI=1S/C20H12O5S.Na/c21-19-17-4-2-1-3-15(17)16-10-7-13(11-18(16)20(19)22)12-5-8-14(9-6-12)26(23,24)25;/h1-11H,(H,23,24,25);/q;+1/p-1
InChIKeyIBQULWCCLZPKNE-UHFFFAOYSA-M
MW386.36 g/mol
LogP0.31
Rot. Bonds2

About sodium 4-(9,10-dioxophenanthren-2-yl)benzenesulfonate

sodium 4-(9,10-dioxophenanthren-2-yl)benzenesulfonate (PubChem CID 140610885) has the molecular formula C20H11NaO5S and a molecular weight of 386.36 g/mol. Its IUPAC name is sodium 4-(9,10-dioxophenanthren-2-yl)benzenesulfonate.

Molecular Properties

Compound Namesodium 4-(9,10-dioxophenanthren-2-yl)benzenesulfonate
PubChem CID140610885
Molecular FormulaC20H11NaO5S
Molecular Weight386.36 g/mol
Exact Mass386.02
IUPAC Namesodium 4-(9,10-dioxophenanthren-2-yl)benzenesulfonate
SMILESO=C1C(=O)c2cc(-c3ccc(S(=O)(=O)[O-])cc3)ccc2-c2ccccc21.[Na+]
InChIInChI=1S/C20H12O5S.Na/c21-19-17-4-2-1-3-15(17)16-10-7-13(11-18(16)20(19)22)12-5-8-14(9-6-12)26(23,24)25;/h1-11H,(H,23,24,25);/q;+1/p-1
InChIKeyIBQULWCCLZPKNE-UHFFFAOYSA-M
XLogP0.31
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(9-oxofluoren-2-yl)fluoren-9-one
CID 86119721
disodium;4-[4-(4-sulfonatophenyl)phenyl]benzenesulfonate
CID 139048064
2-[5-(9,10-dioxophenanthren-2-yl)naphthalen-1-yl]phenanthrene-9,10-dione
CID 58300937
2-[5-(9,10-dioxophenanthren-2-yl)-3-pyridinyl]phenanthrene-9,10-dione
CID 58300963
9,10-dioxoanthracene-2,7-disulfonate
CID 3731589
bis(scandium(3+));tris(4-(4-sulfonatophenyl)benzenesulfonate)
CID 11700866
CID 118898551
CID 118898551
zinc bis(4-(2-sulfanylphenyl)benzenesulfonate)
CID 158189407
4-[5-oxo-2,3-diphenyl-4-(4-sulfonatophenyl)cyclopenta-1,3-dien-1-yl]benzenesulfonate
CID 122371299
sodium 4-(3-methylphenyl)benzenesulfonate
CID 46741396
phenanthrene-9,10-dione
CID 6763
sodium;benzenesulfonate;hydrate
CID 23670746

Frequently Asked Questions

What is the IUPAC name of sodium 4-(9,10-dioxophenanthren-2-yl)benzenesulfonate?
The IUPAC name of sodium 4-(9,10-dioxophenanthren-2-yl)benzenesulfonate (CID 140610885) is sodium 4-(9,10-dioxophenanthren-2-yl)benzenesulfonate.
What is the SMILES notation for sodium 4-(9,10-dioxophenanthren-2-yl)benzenesulfonate?
The canonical SMILES for sodium 4-(9,10-dioxophenanthren-2-yl)benzenesulfonate is O=C1C(=O)c2cc(-c3ccc(S(=O)(=O)[O-])cc3)ccc2-c2ccccc21.[Na+].
What is the InChIKey of sodium 4-(9,10-dioxophenanthren-2-yl)benzenesulfonate?
The InChIKey is IBQULWCCLZPKNE-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H12O5S.Na/c21-19-17-4-2-1-3-15(17)16-10-7-13(11-18(16)20(19)22)12-5-8-14(9-6-12)26(23,24)25;/h1-11H,(H,23,24,25);/q;+1/p-1.
What are the key properties of sodium 4-(9,10-dioxophenanthren-2-yl)benzenesulfonate?
sodium 4-(9,10-dioxophenanthren-2-yl)benzenesulfonate has a molecular weight of 386.36 g/mol, XLogP of 0.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(9,10-dioxophenanthren-2-yl)benzenesulfonate is sourced from PubChem (CID 140610885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).