CID 160969550

C6H15O3PS — CID 160969550

IUPAC—
SMILESC=C.C=C.C=C.O=S(=O)(O)P
InChIInChI=1S/3C2H4.H3O3PS/c3*1-2;1-5(2,3)4/h3*1-2H2;4H2,(H,1,2,3)
InChIKeyUCJHTOZELNAPJQ-UHFFFAOYSA-N
MW198.22 g/mol
LogP2.07
Rot. Bonds

About CID 160969550

CID 160969550 (PubChem CID 160969550) has the molecular formula C6H15O3PS and a molecular weight of 198.22 g/mol.

Molecular Properties

Compound NameCID 160969550
PubChem CID160969550
Molecular FormulaC6H15O3PS
Molecular Weight198.22 g/mol
Exact Mass198.05
IUPAC Name—
SMILESC=C.C=C.C=C.O=S(=O)(O)P
InChIInChI=1S/3C2H4.H3O3PS/c3*1-2;1-5(2,3)4/h3*1-2H2;4H2,(H,1,2,3)
InChIKeyUCJHTOZELNAPJQ-UHFFFAOYSA-N
XLogP2.07
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160969550?
The IUPAC name of CID 160969550 (CID 160969550) is not available.
What is the SMILES notation for CID 160969550?
The canonical SMILES for CID 160969550 is C=C.C=C.C=C.O=S(=O)(O)P.
What is the InChIKey of CID 160969550?
The InChIKey is UCJHTOZELNAPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C2H4.H3O3PS/c3*1-2;1-5(2,3)4/h3*1-2H2;4H2,(H,1,2,3).
What are the key properties of CID 160969550?
CID 160969550 has a molecular weight of 198.22 g/mol, XLogP of 2.07, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160969550 is sourced from PubChem (CID 160969550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).