(3-propylphenyl) dihydrogen phosphate

C9H13O4P — CID 139845836

IUPAC(3-propylphenyl) dihydrogen phosphate
SMILESCCCc1cccc(OP(=O)(O)O)c1
InChIInChI=1S/C9H13O4P/c1-2-4-8-5-3-6-9(7-8)13-14(10,11)12/h3,5-7H,2,4H2,1H3,(H2,10,11,12)
InChIKeyPQTTVMNXOFAGHZ-UHFFFAOYSA-N
MW216.17 g/mol
LogP2.11
Rot. Bonds4

About (3-propylphenyl) dihydrogen phosphate

(3-propylphenyl) dihydrogen phosphate (PubChem CID 139845836) has the molecular formula C9H13O4P and a molecular weight of 216.17 g/mol. Its IUPAC name is (3-propylphenyl) dihydrogen phosphate.

Molecular Properties

Compound Name(3-propylphenyl) dihydrogen phosphate
PubChem CID139845836
Molecular FormulaC9H13O4P
Molecular Weight216.17 g/mol
Exact Mass216.06
IUPAC Name(3-propylphenyl) dihydrogen phosphate
SMILESCCCc1cccc(OP(=O)(O)O)c1
InChIInChI=1S/C9H13O4P/c1-2-4-8-5-3-6-9(7-8)13-14(10,11)12/h3,5-7H,2,4H2,1H3,(H2,10,11,12)
InChIKeyPQTTVMNXOFAGHZ-UHFFFAOYSA-N
XLogP2.11
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.17
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-propylphenyl) acetate
CID 44589271
1-methoxy-3-propylbenzene
CID 14270128
(3-phosphonooxyphenyl) propanoate
CID 174701500
[3-(oxiran-2-ylmethyl)phenyl] dihydrogen phosphate
CID 175460272
(3-pentadecylphenyl) diphenyl phosphate
CID 101494107
benzylsulfanyl-bis(3-propylphenoxy)-sulfanylidene-λ5-phosphane
CID 101318237
(3-acetylphenyl) dihydrogen phosphate
CID 57284655
1-methoxy-3-(3-propylphenoxy)benzene
CID 153343611
1-phenylmethoxy-3-propylbenzene
CID 58977798
N,N-dimethyl-5-(3-propylphenoxy)pentanamide
CID 173258398
5-(3-propylphenoxy)pentan-1-ol
CID 174619714
(3-propylphenyl) azetidine-1-carboxylate
CID 59994559

Frequently Asked Questions

What is the IUPAC name of (3-propylphenyl) dihydrogen phosphate?
The IUPAC name of (3-propylphenyl) dihydrogen phosphate (CID 139845836) is (3-propylphenyl) dihydrogen phosphate.
What is the SMILES notation for (3-propylphenyl) dihydrogen phosphate?
The canonical SMILES for (3-propylphenyl) dihydrogen phosphate is CCCc1cccc(OP(=O)(O)O)c1.
What is the InChIKey of (3-propylphenyl) dihydrogen phosphate?
The InChIKey is PQTTVMNXOFAGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13O4P/c1-2-4-8-5-3-6-9(7-8)13-14(10,11)12/h3,5-7H,2,4H2,1H3,(H2,10,11,12).
What are the key properties of (3-propylphenyl) dihydrogen phosphate?
(3-propylphenyl) dihydrogen phosphate has a molecular weight of 216.17 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propylphenyl) dihydrogen phosphate is sourced from PubChem (CID 139845836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).