CID 131864330

C13H13NNaO8S — CID 131864330

IUPAC—
SMILESO=C(CCc1ccc(O)cc1)ON1C(=O)CC(S(=O)(=O)O)C1=O.[Na]
InChIInChI=1S/C13H13NO8S.Na/c15-9-4-1-8(2-5-9)3-6-12(17)22-14-11(16)7-10(13(14)18)23(19,20)21;/h1-2,4-5,10,15H,3,6-7H2,(H,19,20,21);
InChIKeyIHZKMHCPNUGQBY-UHFFFAOYSA-N
MW366.30 g/mol
LogP-0.58
Rot. Bonds5

About CID 131864330

CID 131864330 (PubChem CID 131864330) has the molecular formula C13H13NNaO8S and a molecular weight of 366.30 g/mol.

Molecular Properties

Compound NameCID 131864330
PubChem CID131864330
Molecular FormulaC13H13NNaO8S
Molecular Weight366.30 g/mol
Exact Mass366.03
IUPAC Name—
SMILESO=C(CCc1ccc(O)cc1)ON1C(=O)CC(S(=O)(=O)O)C1=O.[Na]
InChIInChI=1S/C13H13NO8S.Na/c15-9-4-1-8(2-5-9)3-6-12(17)22-14-11(16)7-10(13(14)18)23(19,20)21;/h1-2,4-5,10,15H,3,6-7H2,(H,19,20,21);
InChIKeyIHZKMHCPNUGQBY-UHFFFAOYSA-N
XLogP-0.58
TPSA138.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 131864330?
The IUPAC name of CID 131864330 (CID 131864330) is not available.
What is the SMILES notation for CID 131864330?
The canonical SMILES for CID 131864330 is O=C(CCc1ccc(O)cc1)ON1C(=O)CC(S(=O)(=O)O)C1=O.[Na].
What is the InChIKey of CID 131864330?
The InChIKey is IHZKMHCPNUGQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO8S.Na/c15-9-4-1-8(2-5-9)3-6-12(17)22-14-11(16)7-10(13(14)18)23(19,20)21;/h1-2,4-5,10,15H,3,6-7H2,(H,19,20,21);.
What are the key properties of CID 131864330?
CID 131864330 has a molecular weight of 366.30 g/mol, XLogP of -0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131864330 is sourced from PubChem (CID 131864330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).