CID 88655409

C6H13O7PS — CID 88655409

IUPAC—
SMILESC=CCOCC=C.O=P(O)(O)S(=O)(=O)O
InChIInChI=1S/C6H10O.H3O6PS/c1-3-5-7-6-4-2;1-7(2,3)8(4,5)6/h3-4H,1-2,5-6H2;(H2,1,2,3)(H,4,5,6)
InChIKeyZUHNWGJUNKDNQE-UHFFFAOYSA-N
MW260.20 g/mol
LogP0.34
Rot. Bonds5

About CID 88655409

CID 88655409 (PubChem CID 88655409) has the molecular formula C6H13O7PS and a molecular weight of 260.20 g/mol.

Molecular Properties

Compound NameCID 88655409
PubChem CID88655409
Molecular FormulaC6H13O7PS
Molecular Weight260.20 g/mol
Exact Mass260.01
IUPAC Name—
SMILESC=CCOCC=C.O=P(O)(O)S(=O)(=O)O
InChIInChI=1S/C6H10O.H3O6PS/c1-3-5-7-6-4-2;1-7(2,3)8(4,5)6/h3-4H,1-2,5-6H2;(H2,1,2,3)(H,4,5,6)
InChIKeyZUHNWGJUNKDNQE-UHFFFAOYSA-N
XLogP0.34
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.20
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

methane;3-prop-2-enoxyprop-1-ene;sulfuric acid
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oxirane;phosphoric acid;3-prop-2-enoxyprop-1-ene
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prop-2-enoxymethylphosphonic acid
CID 12585568
CID 175243698
CID 175243698
dipotassium;3-prop-2-enoxyprop-1-ene;sulfate
CID 173463307
magnesium;3-prop-2-enoxyprop-1-ene;sulfate
CID 87083397
azane;3-ethoxyprop-1-ene;sulfuric acid
CID 175196080
CID 87625662
CID 87625662
Potassium allyloxide
CID 87828396
2-[2-[2-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol;sulfuric acid
CID 88726836
azane;osmium(2+);3-prop-2-enoxyprop-1-ene;bis(trifluoromethanesulfonate)
CID 135047319
azane;3-prop-2-enoxyprop-1-ene;hydrochloride
CID 173111955

Frequently Asked Questions

What is the IUPAC name of CID 88655409?
The IUPAC name of CID 88655409 (CID 88655409) is not available.
What is the SMILES notation for CID 88655409?
The canonical SMILES for CID 88655409 is C=CCOCC=C.O=P(O)(O)S(=O)(=O)O.
What is the InChIKey of CID 88655409?
The InChIKey is ZUHNWGJUNKDNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O.H3O6PS/c1-3-5-7-6-4-2;1-7(2,3)8(4,5)6/h3-4H,1-2,5-6H2;(H2,1,2,3)(H,4,5,6).
What are the key properties of CID 88655409?
CID 88655409 has a molecular weight of 260.20 g/mol, XLogP of 0.34, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88655409 is sourced from PubChem (CID 88655409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).