phosphoric acid;3-propylbenzene-1,2-diol

C9H15O6P — CID 174603816

IUPACphosphoric acid;3-propylbenzene-1,2-diol
SMILESCCCc1cccc(O)c1O.O=P(O)(O)O
InChIInChI=1S/C9H12O2.H3O4P/c1-2-4-7-5-3-6-8(10)9(7)11;1-5(2,3)4/h3,5-6,10-11H,2,4H2,1H3;(H3,1,2,3,4)
InChIKeyNQNYRSVNNGLJPW-UHFFFAOYSA-N
MW250.19 g/mol
LogP1.12
Rot. Bonds2

About phosphoric acid;3-propylbenzene-1,2-diol

phosphoric acid;3-propylbenzene-1,2-diol (PubChem CID 174603816) has the molecular formula C9H15O6P and a molecular weight of 250.19 g/mol. Its IUPAC name is phosphoric acid;3-propylbenzene-1,2-diol.

Molecular Properties

Compound Namephosphoric acid;3-propylbenzene-1,2-diol
PubChem CID174603816
Molecular FormulaC9H15O6P
Molecular Weight250.19 g/mol
Exact Mass250.06
IUPAC Namephosphoric acid;3-propylbenzene-1,2-diol
SMILESCCCc1cccc(O)c1O.O=P(O)(O)O
InChIInChI=1S/C9H12O2.H3O4P/c1-2-4-7-5-3-6-8(10)9(7)11;1-5(2,3)4/h3,5-6,10-11H,2,4H2,1H3;(H3,1,2,3,4)
InChIKeyNQNYRSVNNGLJPW-UHFFFAOYSA-N
XLogP1.12
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.19
LogP ≤ 51.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

acetic acid;3-pentadecylbenzene-1,2-diol
CID 67779350
2-dodecylphenol;phosphoric acid
CID 67396083
3-ethylbenzene-1,2-diol;3-methylbenzene-1,2-diol
CID 158712110
ethane;2-methoxy-6-propylphenol
CID 142869062
3-(6-butoxyhexyl)benzene-1,2-diol
CID 154435441
2-amino-3-(2,3-dihydroxyphenyl)propanoic acid;phosphoric acid
CID 174776848
2-(4-hydroxy-3-propylphenyl)-6-propylphenol
CID 54407839
1-(2-hydroxy-3-propylphenyl)prop-2-en-1-one
CID 150198540
3-(13-butoxytridecyl)benzene-1,2-diol
CID 154435829
(2-hydroxy-6-nonylphenyl)phosphonic acid
CID 68580026
3-(2-decoxyethyl)benzene-1,2-diol
CID 154435142
3-(5-heptoxypentyl)benzene-1,2-diol
CID 154435375

Frequently Asked Questions

What is the IUPAC name of phosphoric acid;3-propylbenzene-1,2-diol?
The IUPAC name of phosphoric acid;3-propylbenzene-1,2-diol (CID 174603816) is phosphoric acid;3-propylbenzene-1,2-diol.
What is the SMILES notation for phosphoric acid;3-propylbenzene-1,2-diol?
The canonical SMILES for phosphoric acid;3-propylbenzene-1,2-diol is CCCc1cccc(O)c1O.O=P(O)(O)O.
What is the InChIKey of phosphoric acid;3-propylbenzene-1,2-diol?
The InChIKey is NQNYRSVNNGLJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2.H3O4P/c1-2-4-7-5-3-6-8(10)9(7)11;1-5(2,3)4/h3,5-6,10-11H,2,4H2,1H3;(H3,1,2,3,4).
What are the key properties of phosphoric acid;3-propylbenzene-1,2-diol?
phosphoric acid;3-propylbenzene-1,2-diol has a molecular weight of 250.19 g/mol, XLogP of 1.12, 2 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phosphoric acid;3-propylbenzene-1,2-diol is sourced from PubChem (CID 174603816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).