CID 170846965

C20H12Na2O11S2 — CID 170846965

IUPAC—
SMILESO=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)O)c(Oc3ccc(S(=O)(=O)O)cc3)c(O)c21.[Na].[Na]
InChIInChI=1S/C20H12O11S2.2Na/c21-15-11-3-1-2-4-12(11)16(22)14-13(15)17(23)19(20(18(14)24)33(28,29)30)31-9-5-7-10(8-6-9)32(25,26)27;;/h1-8,23-24H,(H,25,26,27)(H,28,29,30);;
InChIKeyNTRQIQYICJYTDE-UHFFFAOYSA-N
MW538.42 g/mol
LogP1.40
Rot. Bonds4

About CID 170846965

CID 170846965 (PubChem CID 170846965) has the molecular formula C20H12Na2O11S2 and a molecular weight of 538.42 g/mol.

Molecular Properties

Compound NameCID 170846965
PubChem CID170846965
Molecular FormulaC20H12Na2O11S2
Molecular Weight538.42 g/mol
Exact Mass537.96
IUPAC Name—
SMILESO=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)O)c(Oc3ccc(S(=O)(=O)O)cc3)c(O)c21.[Na].[Na]
InChIInChI=1S/C20H12O11S2.2Na/c21-15-11-3-1-2-4-12(11)16(22)14-13(15)17(23)19(20(18(14)24)33(28,29)30)31-9-5-7-10(8-6-9)32(25,26)27;;/h1-8,23-24H,(H,25,26,27)(H,28,29,30);;
InChIKeyNTRQIQYICJYTDE-UHFFFAOYSA-N
XLogP1.40
TPSA192.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.42
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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3-amino-2-hydroxy-9,10-dioxoanthracene-1-sulfonic acid
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CID 173426019
CID 174211187
CID 174211187
2,3-diamino-1,4-dihydroxyanthracene-9,10-dione
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4-[5-methyl-2-(4-methyl-2-phenoxyphenyl)phenoxy]benzenesulfonic acid
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9,10-dioxoanthracene-2-sulfonic acid;hydrate
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Frequently Asked Questions

What is the IUPAC name of CID 170846965?
The IUPAC name of CID 170846965 (CID 170846965) is not available.
What is the SMILES notation for CID 170846965?
The canonical SMILES for CID 170846965 is O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)O)c(Oc3ccc(S(=O)(=O)O)cc3)c(O)c21.[Na].[Na].
What is the InChIKey of CID 170846965?
The InChIKey is NTRQIQYICJYTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12O11S2.2Na/c21-15-11-3-1-2-4-12(11)16(22)14-13(15)17(23)19(20(18(14)24)33(28,29)30)31-9-5-7-10(8-6-9)32(25,26)27;;/h1-8,23-24H,(H,25,26,27)(H,28,29,30);;.
What are the key properties of CID 170846965?
CID 170846965 has a molecular weight of 538.42 g/mol, XLogP of 1.40, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170846965 is sourced from PubChem (CID 170846965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).