acetic acid;triphenylphosphane;hydrochloride

C20H20ClO2P — CID 87530977

IUPACacetic acid;triphenylphosphane;hydrochloride
SMILESCC(=O)O.Cl.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C2H4O2.ClH/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2(3)4;/h1-15H;1H3,(H,3,4);1H
InChIKeyMIXCKQCVZRTUAW-UHFFFAOYSA-N
MW358.81 g/mol
LogP3.96
Rot. Bonds3

About acetic acid;triphenylphosphane;hydrochloride

acetic acid;triphenylphosphane;hydrochloride (PubChem CID 87530977) has the molecular formula C20H20ClO2P and a molecular weight of 358.81 g/mol. Its IUPAC name is acetic acid;triphenylphosphane;hydrochloride.

Molecular Properties

Compound Nameacetic acid;triphenylphosphane;hydrochloride
PubChem CID87530977
Molecular FormulaC20H20ClO2P
Molecular Weight358.81 g/mol
Exact Mass358.09
IUPAC Nameacetic acid;triphenylphosphane;hydrochloride
SMILESCC(=O)O.Cl.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C2H4O2.ClH/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2(3)4;/h1-15H;1H3,(H,3,4);1H
InChIKeyMIXCKQCVZRTUAW-UHFFFAOYSA-N
XLogP3.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.81
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;triphenylphosphane;hydrochloride?
The IUPAC name of acetic acid;triphenylphosphane;hydrochloride (CID 87530977) is acetic acid;triphenylphosphane;hydrochloride.
What is the SMILES notation for acetic acid;triphenylphosphane;hydrochloride?
The canonical SMILES for acetic acid;triphenylphosphane;hydrochloride is CC(=O)O.Cl.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of acetic acid;triphenylphosphane;hydrochloride?
The InChIKey is MIXCKQCVZRTUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C2H4O2.ClH/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2(3)4;/h1-15H;1H3,(H,3,4);1H.
What are the key properties of acetic acid;triphenylphosphane;hydrochloride?
acetic acid;triphenylphosphane;hydrochloride has a molecular weight of 358.81 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;triphenylphosphane;hydrochloride is sourced from PubChem (CID 87530977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).