CID 173371291

C11H14Na2O4P+ — CID 173371291

IUPAC—
SMILESCC(OCCc1ccccc1)([PH+]=O)C(=O)O.[Na].[Na]
InChIInChI=1S/C11H13O4P.2Na/c1-11(16-14,10(12)13)15-8-7-9-5-3-2-4-6-9;;/h2-6H,7-8H2,1H3,(H,12,13);;/p+1
InChIKeyCHNKGGZSAQTXOR-UHFFFAOYSA-O
MW287.18 g/mol
LogP1.31
Rot. Bonds6

About CID 173371291

CID 173371291 (PubChem CID 173371291) has the molecular formula C11H14Na2O4P+ and a molecular weight of 287.18 g/mol.

Molecular Properties

Compound NameCID 173371291
PubChem CID173371291
Molecular FormulaC11H14Na2O4P+
Molecular Weight287.18 g/mol
Exact Mass287.04
IUPAC Name—
SMILESCC(OCCc1ccccc1)([PH+]=O)C(=O)O.[Na].[Na]
InChIInChI=1S/C11H13O4P.2Na/c1-11(16-14,10(12)13)15-8-7-9-5-3-2-4-6-9;;/h2-6H,7-8H2,1H3,(H,12,13);;/p+1
InChIKeyCHNKGGZSAQTXOR-UHFFFAOYSA-O
XLogP1.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.18
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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N,2-dimethyl-2-(2-phenylethoxy)propan-1-amine
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2-amino-2-methyl-3-(2-phenylethoxy)propanoic acid
CID 114987450
2-phenylethyl acetate
CID 7654
2-(2-chloroethoxy)-2-methyl-4-phenylbutanoic acid
CID 83225914
2-phenylethyl 2,3,3-trimethylbutanoate
CID 118040086
2-methyl-2-[[2-(2-phenylethoxy)acetyl]amino]propanoic acid
CID 119187691
acetic acid;2-phenylethyl acetate
CID 174791962
tert-butyl carbamate;2-phenylethyl carbamate
CID 142108258
2-methyl-4-phenylbutan-2-ol;2-phenylethyl acetate
CID 71092180
(2S)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid
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Frequently Asked Questions

What is the IUPAC name of CID 173371291?
The IUPAC name of CID 173371291 (CID 173371291) is not available.
What is the SMILES notation for CID 173371291?
The canonical SMILES for CID 173371291 is CC(OCCc1ccccc1)([PH+]=O)C(=O)O.[Na].[Na].
What is the InChIKey of CID 173371291?
The InChIKey is CHNKGGZSAQTXOR-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H13O4P.2Na/c1-11(16-14,10(12)13)15-8-7-9-5-3-2-4-6-9;;/h2-6H,7-8H2,1H3,(H,12,13);;/p+1.
What are the key properties of CID 173371291?
CID 173371291 has a molecular weight of 287.18 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173371291 is sourced from PubChem (CID 173371291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).