(3-methoxyphenyl)methyl phosphono hydrogen phosphate

C8H12O8P2 — CID 151235649

IUPAC(3-methoxyphenyl)methyl phosphono hydrogen phosphate
SMILESCOc1cccc(COP(=O)(O)OP(=O)(O)O)c1
InChIInChI=1S/C8H12O8P2/c1-14-8-4-2-3-7(5-8)6-15-18(12,13)16-17(9,10)11/h2-5H,6H2,1H3,(H,12,13)(H2,9,10,11)
InChIKeyNPFGCIUSSAYXRY-UHFFFAOYSA-N
MW298.12 g/mol
LogP1.42
Rot. Bonds6

About (3-methoxyphenyl)methyl phosphono hydrogen phosphate

(3-methoxyphenyl)methyl phosphono hydrogen phosphate (PubChem CID 151235649) has the molecular formula C8H12O8P2 and a molecular weight of 298.12 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name(3-methoxyphenyl)methyl phosphono hydrogen phosphate
PubChem CID151235649
Molecular FormulaC8H12O8P2
Molecular Weight298.12 g/mol
Exact Mass298.00
IUPAC Name(3-methoxyphenyl)methyl phosphono hydrogen phosphate
SMILESCOc1cccc(COP(=O)(O)OP(=O)(O)O)c1
InChIInChI=1S/C8H12O8P2/c1-14-8-4-2-3-7(5-8)6-15-18(12,13)16-17(9,10)11/h2-5H,6H2,1H3,(H,12,13)(H2,9,10,11)
InChIKeyNPFGCIUSSAYXRY-UHFFFAOYSA-N
XLogP1.42
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.12
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

lithium acetyl-[(3-methoxyphenyl)methoxy]phosphinate
CID 140684014
[2-(3-methoxyphenyl)-1-phosphonoethyl]phosphonic acid
CID 167673236
(3-methoxyphenyl)methyl 2-sulfanylacetate
CID 107018257
(3-methoxyphenyl)methyl (Z)-2-methylbut-2-enoate
CID 91698333
(3-methoxyphenyl)(113C)methanol
CID 11593446
4-[(3-methoxyphenyl)methoxymethyl]benzoic acid
CID 24689583
2-[(3-methoxyphenyl)methoxy]prop-1-en-1-one
CID 134874113
1-methoxy-3-[(2-methylphenoxy)methyl]benzene
CID 59416569
1-cyclopropyl-2-[(3-methoxyphenyl)methoxy]ethanone
CID 63907495
(3-methoxyphenyl)methyl 2-hydroxyprop-2-enoate
CID 174537082
3,4-dimethoxy-N'-[2-[(3-methoxyphenyl)methoxy]acetyl]benzohydrazide
CID 46489323
(3-methoxyphenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 42404752

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)methyl phosphono hydrogen phosphate?
The IUPAC name of (3-methoxyphenyl)methyl phosphono hydrogen phosphate (CID 151235649) is (3-methoxyphenyl)methyl phosphono hydrogen phosphate.
What is the SMILES notation for (3-methoxyphenyl)methyl phosphono hydrogen phosphate?
The canonical SMILES for (3-methoxyphenyl)methyl phosphono hydrogen phosphate is COc1cccc(COP(=O)(O)OP(=O)(O)O)c1.
What is the InChIKey of (3-methoxyphenyl)methyl phosphono hydrogen phosphate?
The InChIKey is NPFGCIUSSAYXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O8P2/c1-14-8-4-2-3-7(5-8)6-15-18(12,13)16-17(9,10)11/h2-5H,6H2,1H3,(H,12,13)(H2,9,10,11).
What are the key properties of (3-methoxyphenyl)methyl phosphono hydrogen phosphate?
(3-methoxyphenyl)methyl phosphono hydrogen phosphate has a molecular weight of 298.12 g/mol, XLogP of 1.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)methyl phosphono hydrogen phosphate is sourced from PubChem (CID 151235649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).