CID 131882672

C14H10N2Na4O10S2 — CID 131882672

IUPAC—
SMILESNc1cc(S(=O)(=O)O)c(O)c2c1C(=O)c1c(O)c(S(=O)(=O)O)cc(N)c1C2=O.[Na].[Na].[Na].[Na]
InChIInChI=1S/C14H10N2O10S2.4Na/c15-3-1-5(27(21,22)23)11(17)9-7(3)13(19)10-8(14(9)20)4(16)2-6(12(10)18)28(24,25)26;;;;/h1-2,17-18H,15-16H2,(H,21,22,23)(H,24,25,26);;;;
InChIKeyXDEORJORTNPODY-UHFFFAOYSA-N
MW522.33 g/mol
LogP-1.99
Rot. Bonds2

About CID 131882672

CID 131882672 (PubChem CID 131882672) has the molecular formula C14H10N2Na4O10S2 and a molecular weight of 522.33 g/mol.

Molecular Properties

Compound NameCID 131882672
PubChem CID131882672
Molecular FormulaC14H10N2Na4O10S2
Molecular Weight522.33 g/mol
Exact Mass521.94
IUPAC Name—
SMILESNc1cc(S(=O)(=O)O)c(O)c2c1C(=O)c1c(O)c(S(=O)(=O)O)cc(N)c1C2=O.[Na].[Na].[Na].[Na]
InChIInChI=1S/C14H10N2O10S2.4Na/c15-3-1-5(27(21,22)23)11(17)9-7(3)13(19)10-8(14(9)20)4(16)2-6(12(10)18)28(24,25)26;;;;/h1-2,17-18H,15-16H2,(H,21,22,23)(H,24,25,26);;;;
InChIKeyXDEORJORTNPODY-UHFFFAOYSA-N
XLogP-1.99
TPSA235.38 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.33
LogP ≤ 5-1.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonate
CID 23691993
1,5-dihydroxy-4,8-bis(methylamino)-9,10-dioxoanthracene-2,6-disulfonic acid
CID 3014950
sodium 8-hydroxy-4,5-dinitro-9,10-dioxo-2,7-disulfoanthracen-1-olate
CID 170846853
CID 174211187
CID 174211187
3,5-Dichloro-2-hydroxybenzenesulfonic acid disodium salt
CID 87271498
sodium;3-amino-4-hydroxynaphthalene-1-sulfonic acid;hydride
CID 173284943
3,5-diamino-2,6-dihydroxybenzenesulfonic acid
CID 141402646
2,4-dihydroxybenzene-1,3,5-trisulfonic acid
CID 14197006
CID 173398336
CID 173398336
CID 18729046
CID 18729046
1,8-dihydroxy-9,10-dioxoanthracene-2,6-disulfonic acid
CID 53421935
3-amino-5-chloro-4-hydroxybenzenesulfonic acid
CID 22133

Frequently Asked Questions

What is the IUPAC name of CID 131882672?
The IUPAC name of CID 131882672 (CID 131882672) is not available.
What is the SMILES notation for CID 131882672?
The canonical SMILES for CID 131882672 is Nc1cc(S(=O)(=O)O)c(O)c2c1C(=O)c1c(O)c(S(=O)(=O)O)cc(N)c1C2=O.[Na].[Na].[Na].[Na].
What is the InChIKey of CID 131882672?
The InChIKey is XDEORJORTNPODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O10S2.4Na/c15-3-1-5(27(21,22)23)11(17)9-7(3)13(19)10-8(14(9)20)4(16)2-6(12(10)18)28(24,25)26;;;;/h1-2,17-18H,15-16H2,(H,21,22,23)(H,24,25,26);;;;.
What are the key properties of CID 131882672?
CID 131882672 has a molecular weight of 522.33 g/mol, XLogP of -1.99, 2 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131882672 is sourced from PubChem (CID 131882672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).