CID 173426019

C21H14NaO6S — CID 173426019

IUPAC—
SMILESCc1cc(S(=O)(=O)O)ccc1Oc1cccc2c1C(=O)c1ccccc1C2=O.[Na]
InChIInChI=1S/C21H14O6S.Na/c1-12-11-13(28(24,25)26)9-10-17(12)27-18-8-4-7-16-19(18)21(23)15-6-3-2-5-14(15)20(16)22;/h2-11H,1H3,(H,24,25,26);
InChIKeyVTIBAXUIQIMJCY-UHFFFAOYSA-N
MW417.39 g/mol
LogP3.43
Rot. Bonds3

About CID 173426019

CID 173426019 (PubChem CID 173426019) has the molecular formula C21H14NaO6S and a molecular weight of 417.39 g/mol.

Molecular Properties

Compound NameCID 173426019
PubChem CID173426019
Molecular FormulaC21H14NaO6S
Molecular Weight417.39 g/mol
Exact Mass417.04
IUPAC Name—
SMILESCc1cc(S(=O)(=O)O)ccc1Oc1cccc2c1C(=O)c1ccccc1C2=O.[Na]
InChIInChI=1S/C21H14O6S.Na/c1-12-11-13(28(24,25)26)9-10-17(12)27-18-8-4-7-16-19(18)21(23)15-6-3-2-5-14(15)20(16)22;/h2-11H,1H3,(H,24,25,26);
InChIKeyVTIBAXUIQIMJCY-UHFFFAOYSA-N
XLogP3.43
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-4-methylphenoxy)anthracene-9,10-dione
CID 134117733
3-amino-4-(2-methylphenoxy)benzenesulfonic acid
CID 18959894
9,10-dioxoanthracene-2-sulfonic acid;hydrate
CID 87345179
5-amino-9,10-dioxoanthracene-2-sulfonic acid
CID 3015518
potassium;(9,10-dioxoanthracen-1-yl) sulfite;hydride
CID 174411913
disodium;9,10-dioxoanthracene-1,6-disulfonic acid;hydride
CID 173351365
4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-3-methylbenzenesulfonic acid
CID 23623883
anthracene-9,10-dione;1-methylanthracene-9,10-dione
CID 158636797
(9,10-dioxoanthracen-1-yl) benzenesulfonate
CID 14493643
2-(9,10-dioxoanthracen-1-yl)oxyethanesulfonic acid
CID 142419416
1-trimethylsilyloxyanthracene-9,10-dione
CID 14923189
1-(8-chloronaphthalen-1-yl)oxyanthracene-9,10-dione
CID 22759192

Frequently Asked Questions

What is the IUPAC name of CID 173426019?
The IUPAC name of CID 173426019 (CID 173426019) is not available.
What is the SMILES notation for CID 173426019?
The canonical SMILES for CID 173426019 is Cc1cc(S(=O)(=O)O)ccc1Oc1cccc2c1C(=O)c1ccccc1C2=O.[Na].
What is the InChIKey of CID 173426019?
The InChIKey is VTIBAXUIQIMJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O6S.Na/c1-12-11-13(28(24,25)26)9-10-17(12)27-18-8-4-7-16-19(18)21(23)15-6-3-2-5-14(15)20(16)22;/h2-11H,1H3,(H,24,25,26);.
What are the key properties of CID 173426019?
CID 173426019 has a molecular weight of 417.39 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173426019 is sourced from PubChem (CID 173426019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).