CID 6331790

C8H12NaO7P2 — CID 6331790

IUPAC—
SMILESO=P(O)(O)C(O)(Cc1ccccc1)P(=O)(O)O.[Na]
InChIInChI=1S/C8H12O7P2.Na/c9-8(16(10,11)12,17(13,14)15)6-7-4-2-1-3-5-7;/h1-5,9H,6H2,(H2,10,11,12)(H2,13,14,15);
InChIKeyQVYSDGPPFBHTFA-UHFFFAOYSA-N
MW305.12 g/mol
LogP-0.15
Rot. Bonds4

About CID 6331790

CID 6331790 (PubChem CID 6331790) has the molecular formula C8H12NaO7P2 and a molecular weight of 305.12 g/mol.

Molecular Properties

Compound NameCID 6331790
PubChem CID6331790
Molecular FormulaC8H12NaO7P2
Molecular Weight305.12 g/mol
Exact Mass305.00
IUPAC Name—
SMILESO=P(O)(O)C(O)(Cc1ccccc1)P(=O)(O)O.[Na]
InChIInChI=1S/C8H12O7P2.Na/c9-8(16(10,11)12,17(13,14)15)6-7-4-2-1-3-5-7;/h1-5,9H,6H2,(H2,10,11,12)(H2,13,14,15);
InChIKeyQVYSDGPPFBHTFA-UHFFFAOYSA-N
XLogP-0.15
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.12
LogP ≤ 5-0.15
H-Bond Donors ≤ 55
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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(3-hydroxy-3,3-diphosphonopropyl)-methyl-(2-phenylethyl)sulfanium
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sodium hydroxy-(1-hydroxy-1-phosphono-2-pyridin-4-ylethyl)phosphinate
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(1,3-dihydroxy-3-phenyl-1-phosphonopropyl)phosphonic acid
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2-benzyl-2-phosphonopentanedioic acid
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(5-methyl-1-phenyl-2-phosphonohex-4-en-2-yl)phosphonic acid
CID 87099390
[2-[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-4-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid
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2,2-difluoro-3-phenylpropanoic acid
CID 69365338
[3,3-dibenzyl-2-[carboxyoxy(hydroxy)phosphoryl]-1,4-diphenylbutan-2-yl]phosphonic acid
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[1-hydroxy-2-[(1R,3R)-3-phenoxycyclopentyl]-1-phosphonoethyl]phosphonic acid
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Frequently Asked Questions

What is the IUPAC name of CID 6331790?
The IUPAC name of CID 6331790 (CID 6331790) is not available.
What is the SMILES notation for CID 6331790?
The canonical SMILES for CID 6331790 is O=P(O)(O)C(O)(Cc1ccccc1)P(=O)(O)O.[Na].
What is the InChIKey of CID 6331790?
The InChIKey is QVYSDGPPFBHTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O7P2.Na/c9-8(16(10,11)12,17(13,14)15)6-7-4-2-1-3-5-7;/h1-5,9H,6H2,(H2,10,11,12)(H2,13,14,15);.
What are the key properties of CID 6331790?
CID 6331790 has a molecular weight of 305.12 g/mol, XLogP of -0.15, 4 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6331790 is sourced from PubChem (CID 6331790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).