CID 59070107

C10H11NO3S — CID 59070107

IUPAC—
SMILES[CH][C@H](C=O)CS(=O)(=O)Cc1ccncc1
InChIInChI=1S/C10H11NO3S/c1-9(6-12)7-15(13,14)8-10-2-4-11-5-3-10/h1-6,9H,7-8H2/t9-/m1/s1
InChIKeyVYDSKYKJDIAKRS-SECBINFHSA-N
MW225.27 g/mol
LogP0.52
Rot. Bonds5

About CID 59070107

CID 59070107 (PubChem CID 59070107) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol.

Molecular Properties

Compound NameCID 59070107
PubChem CID59070107
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Name—
SMILES[CH][C@H](C=O)CS(=O)(=O)Cc1ccncc1
InChIInChI=1S/C10H11NO3S/c1-9(6-12)7-15(13,14)8-10-2-4-11-5-3-10/h1-6,9H,7-8H2/t9-/m1/s1
InChIKeyVYDSKYKJDIAKRS-SECBINFHSA-N
XLogP0.52
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59070107?
The IUPAC name of CID 59070107 (CID 59070107) is not available.
What is the SMILES notation for CID 59070107?
The canonical SMILES for CID 59070107 is [CH][C@H](C=O)CS(=O)(=O)Cc1ccncc1.
What is the InChIKey of CID 59070107?
The InChIKey is VYDSKYKJDIAKRS-SECBINFHSA-N. The full InChI is InChI=1S/C10H11NO3S/c1-9(6-12)7-15(13,14)8-10-2-4-11-5-3-10/h1-6,9H,7-8H2/t9-/m1/s1.
What are the key properties of CID 59070107?
CID 59070107 has a molecular weight of 225.27 g/mol, XLogP of 0.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59070107 is sourced from PubChem (CID 59070107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).