2-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylbenzoic acid

C8H10O9P2 — CID 57310076

IUPAC2-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C8H10O9P2/c1-5-3-2-4-6(8(9)10)7(5)16-19(14,15)17-18(11,12)13/h2-4H,1H3,(H,9,10)(H,14,15)(H2,11,12,13)
InChIKeyJDEBRKDRCLAVAD-UHFFFAOYSA-N
MW312.11 g/mol
LogP1.28
Rot. Bonds5

About 2-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylbenzoic acid

2-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylbenzoic acid (PubChem CID 57310076) has the molecular formula C8H10O9P2 and a molecular weight of 312.11 g/mol. Its IUPAC name is 2-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylbenzoic acid
PubChem CID57310076
Molecular FormulaC8H10O9P2
Molecular Weight312.11 g/mol
Exact Mass311.98
IUPAC Name2-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C8H10O9P2/c1-5-3-2-4-6(8(9)10)7(5)16-19(14,15)17-18(11,12)13/h2-4H,1H3,(H,9,10)(H,14,15)(H2,11,12,13)
InChIKeyJDEBRKDRCLAVAD-UHFFFAOYSA-N
XLogP1.28
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.11
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

carbonic acid;2-methoxy-3-methylbenzoic acid
CID 69114521
CID 175079027
CID 175079027
3-methyl-2-(2-methylphenyl)peroxybenzoic acid
CID 140983097
phosphono (2,3,5,6-tetramethylphenyl) hydrogen phosphate
CID 176890323
phosphono [2,3,5,6-tetrakis(2,6-dimethylphenyl)-4-(4-hydroxyphenyl)phenyl] hydrogen phosphate
CID 22347898
2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]-3-methylbenzoic acid
CID 60910926
2-[3-(dimethylamino)-3-oxopropoxy]-3-methylbenzoic acid
CID 54879270
[hydroxy(phosphonooxy)phosphoryl]oxy-N-(5-methylnaphthalen-1-yl)phosphonamidic acid
CID 161093480
2-[2-(3-methoxypropylamino)-2-oxoethoxy]-3-methylbenzoic acid
CID 60910671
2-[2-(ethoxycarbonylamino)-2-oxoethoxy]-3-methylbenzoic acid
CID 60911052
methane;phenyl phosphono hydrogen phosphate
CID 88820079
2-[[2-(2,6-dimethylphenoxy)acetyl]amino]benzoic acid
CID 5046071

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylbenzoic acid?
The IUPAC name of 2-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylbenzoic acid (CID 57310076) is 2-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylbenzoic acid.
What is the SMILES notation for 2-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylbenzoic acid?
The canonical SMILES for 2-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of 2-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylbenzoic acid?
The InChIKey is JDEBRKDRCLAVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O9P2/c1-5-3-2-4-6(8(9)10)7(5)16-19(14,15)17-18(11,12)13/h2-4H,1H3,(H,9,10)(H,14,15)(H2,11,12,13).
What are the key properties of 2-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylbenzoic acid?
2-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylbenzoic acid has a molecular weight of 312.11 g/mol, XLogP of 1.28, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylbenzoic acid is sourced from PubChem (CID 57310076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).