CID 23585975

C13H16AlNO3S — CID 23585975

IUPAC—
SMILESO.O.O=C(Cc1cccs1)N[C@H]([Al])c1ccccc1
InChIInChI=1S/C13H12NOS.Al.2H2O/c15-13(9-12-7-4-8-16-12)14-10-11-5-2-1-3-6-11;;;/h1-8,10H,9H2,(H,14,15);;2*1H2
InChIKeyZDZDTWHGQPYJBV-UHFFFAOYSA-N
MW293.32 g/mol
LogP0.62
Rot. Bonds4

About CID 23585975

CID 23585975 (PubChem CID 23585975) has the molecular formula C13H16AlNO3S and a molecular weight of 293.32 g/mol.

Molecular Properties

Compound NameCID 23585975
PubChem CID23585975
Molecular FormulaC13H16AlNO3S
Molecular Weight293.32 g/mol
Exact Mass293.07
IUPAC Name—
SMILESO.O.O=C(Cc1cccs1)N[C@H]([Al])c1ccccc1
InChIInChI=1S/C13H12NOS.Al.2H2O/c15-13(9-12-7-4-8-16-12)14-10-11-5-2-1-3-6-11;;;/h1-8,10H,9H2,(H,14,15);;2*1H2
InChIKeyZDZDTWHGQPYJBV-UHFFFAOYSA-N
XLogP0.62
TPSA92.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of CID 23585975?
The IUPAC name of CID 23585975 (CID 23585975) is not available.
What is the SMILES notation for CID 23585975?
The canonical SMILES for CID 23585975 is O.O.O=C(Cc1cccs1)N[C@H]([Al])c1ccccc1.
What is the InChIKey of CID 23585975?
The InChIKey is ZDZDTWHGQPYJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12NOS.Al.2H2O/c15-13(9-12-7-4-8-16-12)14-10-11-5-2-1-3-6-11;;;/h1-8,10H,9H2,(H,14,15);;2*1H2.
What are the key properties of CID 23585975?
CID 23585975 has a molecular weight of 293.32 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23585975 is sourced from PubChem (CID 23585975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).