CID 6331877

C7H8AsNO4S — CID 6331877

IUPAC—
SMILESO=S(=O)(O)CNc1cc([As])ccc1O
InChIInChI=1S/C7H8AsNO4S/c8-5-1-2-7(10)6(3-5)9-4-14(11,12)13/h1-3,9-10H,4H2,(H,11,12,13)
InChIKeyKQKUXNCWWJWSJO-UHFFFAOYSA-N
MW277.13 g/mol
LogP-0.56
Rot. Bonds3

About CID 6331877

CID 6331877 (PubChem CID 6331877) has the molecular formula C7H8AsNO4S and a molecular weight of 277.13 g/mol.

Molecular Properties

Compound NameCID 6331877
PubChem CID6331877
Molecular FormulaC7H8AsNO4S
Molecular Weight277.13 g/mol
Exact Mass276.94
IUPAC Name—
SMILESO=S(=O)(O)CNc1cc([As])ccc1O
InChIInChI=1S/C7H8AsNO4S/c8-5-1-2-7(10)6(3-5)9-4-14(11,12)13/h1-3,9-10H,4H2,(H,11,12,13)
InChIKeyKQKUXNCWWJWSJO-UHFFFAOYSA-N
XLogP-0.56
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.13
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 6331877?
The IUPAC name of CID 6331877 (CID 6331877) is not available.
What is the SMILES notation for CID 6331877?
The canonical SMILES for CID 6331877 is O=S(=O)(O)CNc1cc([As])ccc1O.
What is the InChIKey of CID 6331877?
The InChIKey is KQKUXNCWWJWSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8AsNO4S/c8-5-1-2-7(10)6(3-5)9-4-14(11,12)13/h1-3,9-10H,4H2,(H,11,12,13).
What are the key properties of CID 6331877?
CID 6331877 has a molecular weight of 277.13 g/mol, XLogP of -0.56, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6331877 is sourced from PubChem (CID 6331877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).