CID 18531012

C14H9NNaO7S — CID 18531012

IUPAC—
SMILESNc1c(O)c(S(=O)(=O)O)c(O)c2c1C(=O)c1ccccc1C2=O.[Na]
InChIInChI=1S/C14H9NO7S.Na/c15-9-7-8(12(18)14(13(9)19)23(20,21)22)11(17)6-4-2-1-3-5(6)10(7)16;/h1-4,18-19H,15H2,(H,20,21,22);
InChIKeyIMHHZEAFNULQIU-UHFFFAOYSA-N
MW358.28 g/mol
LogP0.32
Rot. Bonds1

About CID 18531012

CID 18531012 (PubChem CID 18531012) has the molecular formula C14H9NNaO7S and a molecular weight of 358.28 g/mol.

Molecular Properties

Compound NameCID 18531012
PubChem CID18531012
Molecular FormulaC14H9NNaO7S
Molecular Weight358.28 g/mol
Exact Mass358.00
IUPAC Name—
SMILESNc1c(O)c(S(=O)(=O)O)c(O)c2c1C(=O)c1ccccc1C2=O.[Na]
InChIInChI=1S/C14H9NO7S.Na/c15-9-7-8(12(18)14(13(9)19)23(20,21)22)11(17)6-4-2-1-3-5(6)10(7)16;/h1-4,18-19H,15H2,(H,20,21,22);
InChIKeyIMHHZEAFNULQIU-UHFFFAOYSA-N
XLogP0.32
TPSA154.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 18531012?
The IUPAC name of CID 18531012 (CID 18531012) is not available.
What is the SMILES notation for CID 18531012?
The canonical SMILES for CID 18531012 is Nc1c(O)c(S(=O)(=O)O)c(O)c2c1C(=O)c1ccccc1C2=O.[Na].
What is the InChIKey of CID 18531012?
The InChIKey is IMHHZEAFNULQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO7S.Na/c15-9-7-8(12(18)14(13(9)19)23(20,21)22)11(17)6-4-2-1-3-5(6)10(7)16;/h1-4,18-19H,15H2,(H,20,21,22);.
What are the key properties of CID 18531012?
CID 18531012 has a molecular weight of 358.28 g/mol, XLogP of 0.32, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 18531012 is sourced from PubChem (CID 18531012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).