CID 150945455

H4N2O17S9 — CID 150945455

IUPAC—
SMILESO=S(O)N(S(=O)N(S(=O)O)S(=O)(=O)SOS(=O)(=O)O)S(=O)(=O)SOS(=O)(=O)O
InChIInChI=1S/H4N2O17S9/c3-22(1(23(4)5)25(8,9)20-18-27(12,13)14)2(24(6)7)26(10,11)21-19-28(15,16)17/h(H,4,5)(H,6,7)(H,12,13,14)(H,15,16,17)
InChIKeyLIYMWTUNFUKIQT-UHFFFAOYSA-N
MW592.63 g/mol
LogP-3.13
Rot. Bonds12

About CID 150945455

CID 150945455 (PubChem CID 150945455) has the molecular formula H4N2O17S9 and a molecular weight of 592.63 g/mol.

Molecular Properties

Compound NameCID 150945455
PubChem CID150945455
Molecular FormulaH4N2O17S9
Molecular Weight592.63 g/mol
Exact Mass591.70
IUPAC Name—
SMILESO=S(O)N(S(=O)N(S(=O)O)S(=O)(=O)SOS(=O)(=O)O)S(=O)(=O)SOS(=O)(=O)O
InChIInChI=1S/H4N2O17S9/c3-22(1(23(4)5)25(8,9)20-18-27(12,13)14)2(24(6)7)26(10,11)21-19-28(15,16)17/h(H,4,5)(H,6,7)(H,12,13,14)(H,15,16,17)
InChIKeyLIYMWTUNFUKIQT-UHFFFAOYSA-N
XLogP-3.13
TPSA293.63 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.63
LogP ≤ 5-3.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 150945455?
The IUPAC name of CID 150945455 (CID 150945455) is not available.
What is the SMILES notation for CID 150945455?
The canonical SMILES for CID 150945455 is O=S(O)N(S(=O)N(S(=O)O)S(=O)(=O)SOS(=O)(=O)O)S(=O)(=O)SOS(=O)(=O)O.
What is the InChIKey of CID 150945455?
The InChIKey is LIYMWTUNFUKIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/H4N2O17S9/c3-22(1(23(4)5)25(8,9)20-18-27(12,13)14)2(24(6)7)26(10,11)21-19-28(15,16)17/h(H,4,5)(H,6,7)(H,12,13,14)(H,15,16,17).
What are the key properties of CID 150945455?
CID 150945455 has a molecular weight of 592.63 g/mol, XLogP of -3.13, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 150945455 is sourced from PubChem (CID 150945455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).