CID 23585973

C14H16AlNO5S — CID 23585973

IUPAC—
SMILESO.O.O=C(Cc1cccs1)N[C@H]([Al])c1cccc(C(=O)O)c1
InChIInChI=1S/C14H12NO3S.Al.2H2O/c16-13(8-12-5-2-6-19-12)15-9-10-3-1-4-11(7-10)14(17)18;;;/h1-7,9H,8H2,(H,15,16)(H,17,18);;2*1H2
InChIKeyUQSYLOASSUUNJX-UHFFFAOYSA-N
MW337.33 g/mol
LogP0.32
Rot. Bonds5

About CID 23585973

CID 23585973 (PubChem CID 23585973) has the molecular formula C14H16AlNO5S and a molecular weight of 337.33 g/mol.

Molecular Properties

Compound NameCID 23585973
PubChem CID23585973
Molecular FormulaC14H16AlNO5S
Molecular Weight337.33 g/mol
Exact Mass337.06
IUPAC Name—
SMILESO.O.O=C(Cc1cccs1)N[C@H]([Al])c1cccc(C(=O)O)c1
InChIInChI=1S/C14H12NO3S.Al.2H2O/c16-13(8-12-5-2-6-19-12)15-9-10-3-1-4-11(7-10)14(17)18;;;/h1-7,9H,8H2,(H,15,16)(H,17,18);;2*1H2
InChIKeyUQSYLOASSUUNJX-UHFFFAOYSA-N
XLogP0.32
TPSA129.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 23585973?
The IUPAC name of CID 23585973 (CID 23585973) is not available.
What is the SMILES notation for CID 23585973?
The canonical SMILES for CID 23585973 is O.O.O=C(Cc1cccs1)N[C@H]([Al])c1cccc(C(=O)O)c1.
What is the InChIKey of CID 23585973?
The InChIKey is UQSYLOASSUUNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12NO3S.Al.2H2O/c16-13(8-12-5-2-6-19-12)15-9-10-3-1-4-11(7-10)14(17)18;;;/h1-7,9H,8H2,(H,15,16)(H,17,18);;2*1H2.
What are the key properties of CID 23585973?
CID 23585973 has a molecular weight of 337.33 g/mol, XLogP of 0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23585973 is sourced from PubChem (CID 23585973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).