CID 88813098

C16H14N2Na2O8S2 — CID 88813098

IUPAC—
SMILESO=c1cc(Cc2ccccc2)[nH]n1-c1c(O)cc(S(=O)(=O)O)cc1S(=O)(=O)O.[Na].[Na]
InChIInChI=1S/C16H14N2O8S2.2Na/c19-13-8-12(27(21,22)23)9-14(28(24,25)26)16(13)18-15(20)7-11(17-18)6-10-4-2-1-3-5-10;;/h1-5,7-9,17,19H,6H2,(H,21,22,23)(H,24,25,26);;
InChIKeySIGOAPMCPSZUDT-UHFFFAOYSA-N
MW472.41 g/mol
LogP0.19
Rot. Bonds5

About CID 88813098

CID 88813098 (PubChem CID 88813098) has the molecular formula C16H14N2Na2O8S2 and a molecular weight of 472.41 g/mol.

Molecular Properties

Compound NameCID 88813098
PubChem CID88813098
Molecular FormulaC16H14N2Na2O8S2
Molecular Weight472.41 g/mol
Exact Mass472.00
IUPAC Name—
SMILESO=c1cc(Cc2ccccc2)[nH]n1-c1c(O)cc(S(=O)(=O)O)cc1S(=O)(=O)O.[Na].[Na]
InChIInChI=1S/C16H14N2O8S2.2Na/c19-13-8-12(27(21,22)23)9-14(28(24,25)26)16(13)18-15(20)7-11(17-18)6-10-4-2-1-3-5-10;;/h1-5,7-9,17,19H,6H2,(H,21,22,23)(H,24,25,26);;
InChIKeySIGOAPMCPSZUDT-UHFFFAOYSA-N
XLogP0.19
TPSA166.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.41
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 88813098?
The IUPAC name of CID 88813098 (CID 88813098) is not available.
What is the SMILES notation for CID 88813098?
The canonical SMILES for CID 88813098 is O=c1cc(Cc2ccccc2)[nH]n1-c1c(O)cc(S(=O)(=O)O)cc1S(=O)(=O)O.[Na].[Na].
What is the InChIKey of CID 88813098?
The InChIKey is SIGOAPMCPSZUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O8S2.2Na/c19-13-8-12(27(21,22)23)9-14(28(24,25)26)16(13)18-15(20)7-11(17-18)6-10-4-2-1-3-5-10;;/h1-5,7-9,17,19H,6H2,(H,21,22,23)(H,24,25,26);;.
What are the key properties of CID 88813098?
CID 88813098 has a molecular weight of 472.41 g/mol, XLogP of 0.19, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88813098 is sourced from PubChem (CID 88813098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).