(3-phosphonooxyphenyl) propanoate

C9H11O6P — CID 174701500

IUPAC(3-phosphonooxyphenyl) propanoate
SMILESCCC(=O)Oc1cccc(OP(=O)(O)O)c1
InChIInChI=1S/C9H11O6P/c1-2-9(10)14-7-4-3-5-8(6-7)15-16(11,12)13/h3-6H,2H2,1H3,(H2,11,12,13)
InChIKeyXRSAPMSXRLPURB-UHFFFAOYSA-N
MW246.15 g/mol
LogP1.47
Rot. Bonds4

About (3-phosphonooxyphenyl) propanoate

(3-phosphonooxyphenyl) propanoate (PubChem CID 174701500) has the molecular formula C9H11O6P and a molecular weight of 246.15 g/mol. Its IUPAC name is (3-phosphonooxyphenyl) propanoate.

Molecular Properties

Compound Name(3-phosphonooxyphenyl) propanoate
PubChem CID174701500
Molecular FormulaC9H11O6P
Molecular Weight246.15 g/mol
Exact Mass246.03
IUPAC Name(3-phosphonooxyphenyl) propanoate
SMILESCCC(=O)Oc1cccc(OP(=O)(O)O)c1
InChIInChI=1S/C9H11O6P/c1-2-9(10)14-7-4-3-5-8(6-7)15-16(11,12)13/h3-6H,2H2,1H3,(H2,11,12,13)
InChIKeyXRSAPMSXRLPURB-UHFFFAOYSA-N
XLogP1.47
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.15
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl propanoate
CID 161258381
[3-(aminomethyl)phenyl] propanoate
CID 174426533
(3-propylphenyl) dihydrogen phosphate
CID 139845836
(3-phosphonooxyphenyl) phosphate
CID 20547233
(3-acetylphenyl) dihydrogen phosphate
CID 57284655
CID 161494205
CID 161494205
[3-(4-methylphenoxy)phenyl] dihydrogen phosphate
CID 19105360
[3-[2-(dimethylamino)phenoxy]phenyl] propanoate
CID 19421801
[3-(methanesulfonamido)phenyl] propanoate
CID 154228160
[3-(2,6-dimethoxyphenyl)phenyl] propanoate
CID 142465207
acetamide;phenyl propanoate
CID 175120271
(3-pentanoyloxyphenyl) hexanoate
CID 91704636

Frequently Asked Questions

What is the IUPAC name of (3-phosphonooxyphenyl) propanoate?
The IUPAC name of (3-phosphonooxyphenyl) propanoate (CID 174701500) is (3-phosphonooxyphenyl) propanoate.
What is the SMILES notation for (3-phosphonooxyphenyl) propanoate?
The canonical SMILES for (3-phosphonooxyphenyl) propanoate is CCC(=O)Oc1cccc(OP(=O)(O)O)c1.
What is the InChIKey of (3-phosphonooxyphenyl) propanoate?
The InChIKey is XRSAPMSXRLPURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11O6P/c1-2-9(10)14-7-4-3-5-8(6-7)15-16(11,12)13/h3-6H,2H2,1H3,(H2,11,12,13).
What are the key properties of (3-phosphonooxyphenyl) propanoate?
(3-phosphonooxyphenyl) propanoate has a molecular weight of 246.15 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phosphonooxyphenyl) propanoate is sourced from PubChem (CID 174701500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).