CID 59070106

C7H10O3S — CID 59070106

IUPAC—
SMILES[CH][C@H](C=O)CS(=O)(=O)CC=C
InChIInChI=1S/C7H10O3S/c1-3-4-11(9,10)6-7(2)5-8/h2-3,5,7H,1,4,6H2/t7-/m1/s1
InChIKeyZOXCNEBZIXRECL-SSDOTTSWSA-N
MW174.22 g/mol
LogP0.11
Rot. Bonds5

About CID 59070106

CID 59070106 (PubChem CID 59070106) has the molecular formula C7H10O3S and a molecular weight of 174.22 g/mol.

Molecular Properties

Compound NameCID 59070106
PubChem CID59070106
Molecular FormulaC7H10O3S
Molecular Weight174.22 g/mol
Exact Mass174.04
IUPAC Name—
SMILES[CH][C@H](C=O)CS(=O)(=O)CC=C
InChIInChI=1S/C7H10O3S/c1-3-4-11(9,10)6-7(2)5-8/h2-3,5,7H,1,4,6H2/t7-/m1/s1
InChIKeyZOXCNEBZIXRECL-SSDOTTSWSA-N
XLogP0.11
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.22
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59070106?
The IUPAC name of CID 59070106 (CID 59070106) is not available.
What is the SMILES notation for CID 59070106?
The canonical SMILES for CID 59070106 is [CH][C@H](C=O)CS(=O)(=O)CC=C.
What is the InChIKey of CID 59070106?
The InChIKey is ZOXCNEBZIXRECL-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H10O3S/c1-3-4-11(9,10)6-7(2)5-8/h2-3,5,7H,1,4,6H2/t7-/m1/s1.
What are the key properties of CID 59070106?
CID 59070106 has a molecular weight of 174.22 g/mol, XLogP of 0.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59070106 is sourced from PubChem (CID 59070106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).