oxirane;phosphoric acid;prop-2-enoxybenzene

C11H17O6P — CID 174439395

IUPACoxirane;phosphoric acid;prop-2-enoxybenzene
SMILESC1CO1.C=CCOc1ccccc1.O=P(O)(O)O
InChIInChI=1S/C9H10O.C2H4O.H3O4P/c1-2-8-10-9-6-4-3-5-7-9;1-2-3-1;1-5(2,3)4/h2-7H,1,8H2;1-2H2;(H3,1,2,3,4)
InChIKeyXZQAGPJBWVOMQR-UHFFFAOYSA-N
MW276.23 g/mol
LogP1.34
Rot. Bonds3

About oxirane;phosphoric acid;prop-2-enoxybenzene

oxirane;phosphoric acid;prop-2-enoxybenzene (PubChem CID 174439395) has the molecular formula C11H17O6P and a molecular weight of 276.23 g/mol. Its IUPAC name is oxirane;phosphoric acid;prop-2-enoxybenzene.

Molecular Properties

Compound Nameoxirane;phosphoric acid;prop-2-enoxybenzene
PubChem CID174439395
Molecular FormulaC11H17O6P
Molecular Weight276.23 g/mol
Exact Mass276.08
IUPAC Nameoxirane;phosphoric acid;prop-2-enoxybenzene
SMILESC1CO1.C=CCOc1ccccc1.O=P(O)(O)O
InChIInChI=1S/C9H10O.C2H4O.H3O4P/c1-2-8-10-9-6-4-3-5-7-9;1-2-3-1;1-5(2,3)4/h2-7H,1,8H2;1-2H2;(H3,1,2,3,4)
InChIKeyXZQAGPJBWVOMQR-UHFFFAOYSA-N
XLogP1.34
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.23
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

phosphoric acid;prop-2-enoxybenzene
CID 66665136
CID 174846151
CID 174846151
prop-2-enoic acid;prop-2-enoxybenzene
CID 174376278
oxirane;phosphoric acid;3-prop-2-enoxyprop-1-ene
CID 174429158
1-[phenyl-(4-prop-2-enoxyphenoxy)phosphoryl]oxy-4-prop-2-enoxybenzene
CID 141391310
phenol;4-prop-2-enoxyphenol
CID 70303777
oxirane;phenyl prop-2-enoate
CID 87443709
benzene;4-prop-2-enoxybenzoic acid
CID 174857047
methylcyclohexane;prop-2-enoxybenzene
CID 144583061
sodium;prop-2-enoxybenzene;2-sulfoacetate
CID 134278126
3-[(4-prop-2-enoxybenzoyl)amino]oxolane-3-carboxylic acid
CID 64889021
phenyl phosphono prop-2-enyl phosphate
CID 88721079

Frequently Asked Questions

What is the IUPAC name of oxirane;phosphoric acid;prop-2-enoxybenzene?
The IUPAC name of oxirane;phosphoric acid;prop-2-enoxybenzene (CID 174439395) is oxirane;phosphoric acid;prop-2-enoxybenzene.
What is the SMILES notation for oxirane;phosphoric acid;prop-2-enoxybenzene?
The canonical SMILES for oxirane;phosphoric acid;prop-2-enoxybenzene is C1CO1.C=CCOc1ccccc1.O=P(O)(O)O.
What is the InChIKey of oxirane;phosphoric acid;prop-2-enoxybenzene?
The InChIKey is XZQAGPJBWVOMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O.C2H4O.H3O4P/c1-2-8-10-9-6-4-3-5-7-9;1-2-3-1;1-5(2,3)4/h2-7H,1,8H2;1-2H2;(H3,1,2,3,4).
What are the key properties of oxirane;phosphoric acid;prop-2-enoxybenzene?
oxirane;phosphoric acid;prop-2-enoxybenzene has a molecular weight of 276.23 g/mol, XLogP of 1.34, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxirane;phosphoric acid;prop-2-enoxybenzene is sourced from PubChem (CID 174439395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).