CID 87404163

C3H6O4RbS — CID 87404163

IUPAC—
SMILESC=CCOS(=O)(=O)O.[Rb]
InChIInChI=1S/C3H6O4S.Rb/c1-2-3-7-8(4,5)6;/h2H,1,3H2,(H,4,5,6);
InChIKeyNTVYFAYVPQOCOD-UHFFFAOYSA-N
MW223.61 g/mol
LogP-0.39
Rot. Bonds3

About CID 87404163

CID 87404163 (PubChem CID 87404163) has the molecular formula C3H6O4RbS and a molecular weight of 223.61 g/mol.

Molecular Properties

Compound NameCID 87404163
PubChem CID87404163
Molecular FormulaC3H6O4RbS
Molecular Weight223.61 g/mol
Exact Mass222.91
IUPAC Name—
SMILESC=CCOS(=O)(=O)O.[Rb]
InChIInChI=1S/C3H6O4S.Rb/c1-2-3-7-8(4,5)6;/h2H,1,3H2,(H,4,5,6);
InChIKeyNTVYFAYVPQOCOD-UHFFFAOYSA-N
XLogP-0.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.61
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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methane;3-prop-2-enoxyprop-1-ene;sulfuric acid
CID 87964358
ethene;ethoxyethane;phenol;prop-2-enyl hydrogen sulfate
CID 173424434
lithium prop-2-enyl sulfate
CID 87403119
3-silylsulfonyloxyprop-1-ene
CID 173032447
prop-2-enyl trifluoromethanesulfonate;silane
CID 174615184
azane;3-ethoxyprop-1-ene;sulfuric acid
CID 175196080
pent-2-enyl hydrogen sulfate
CID 151367529
hydroxy hydrogen sulfate;penta-1,4-diene
CID 174393320

Frequently Asked Questions

What is the IUPAC name of CID 87404163?
The IUPAC name of CID 87404163 (CID 87404163) is not available.
What is the SMILES notation for CID 87404163?
The canonical SMILES for CID 87404163 is C=CCOS(=O)(=O)O.[Rb].
What is the InChIKey of CID 87404163?
The InChIKey is NTVYFAYVPQOCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O4S.Rb/c1-2-3-7-8(4,5)6;/h2H,1,3H2,(H,4,5,6);.
What are the key properties of CID 87404163?
CID 87404163 has a molecular weight of 223.61 g/mol, XLogP of -0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87404163 is sourced from PubChem (CID 87404163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).