CID 131854773

C21H24AlN6O12S3 — CID 131854773

IUPAC—
SMILESCOc1ccc(/N=N/S(=O)(=O)O)cc1.COc1ccc(/N=N/S(=O)(=O)O)cc1.COc1ccc(/N=N/S(=O)(=O)O)cc1.[Al]
InChIInChI=1S/3C7H8N2O4S.Al/c3*1-13-7-4-2-6(3-5-7)8-9-14(10,11)12;/h3*2-5H,1H3,(H,10,11,12);/b3*9-8+;
InChIKeyWOBUSBXMACLMOR-VMBSUALFSA-N
MW675.64 g/mol
LogP4.36
Rot. Bonds9

About CID 131854773

CID 131854773 (PubChem CID 131854773) has the molecular formula C21H24AlN6O12S3 and a molecular weight of 675.64 g/mol.

Molecular Properties

Compound NameCID 131854773
PubChem CID131854773
Molecular FormulaC21H24AlN6O12S3
Molecular Weight675.64 g/mol
Exact Mass675.04
IUPAC Name—
SMILESCOc1ccc(/N=N/S(=O)(=O)O)cc1.COc1ccc(/N=N/S(=O)(=O)O)cc1.COc1ccc(/N=N/S(=O)(=O)O)cc1.[Al]
InChIInChI=1S/3C7H8N2O4S.Al/c3*1-13-7-4-2-6(3-5-7)8-9-14(10,11)12;/h3*2-5H,1H3,(H,10,11,12);/b3*9-8+;
InChIKeyWOBUSBXMACLMOR-VMBSUALFSA-N
XLogP4.36
TPSA264.96 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.64
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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trihydroxy-(4-methoxyphenyl)-λ4-sulfane
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Frequently Asked Questions

What is the IUPAC name of CID 131854773?
The IUPAC name of CID 131854773 (CID 131854773) is not available.
What is the SMILES notation for CID 131854773?
The canonical SMILES for CID 131854773 is COc1ccc(/N=N/S(=O)(=O)O)cc1.COc1ccc(/N=N/S(=O)(=O)O)cc1.COc1ccc(/N=N/S(=O)(=O)O)cc1.[Al].
What is the InChIKey of CID 131854773?
The InChIKey is WOBUSBXMACLMOR-VMBSUALFSA-N. The full InChI is InChI=1S/3C7H8N2O4S.Al/c3*1-13-7-4-2-6(3-5-7)8-9-14(10,11)12;/h3*2-5H,1H3,(H,10,11,12);/b3*9-8+;.
What are the key properties of CID 131854773?
CID 131854773 has a molecular weight of 675.64 g/mol, XLogP of 4.36, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131854773 is sourced from PubChem (CID 131854773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).