[(4-methylphenyl)-phosphonomethyl] sulfite

C8H10O6PS- — CID 57111583

IUPAC[(4-methylphenyl)-phosphonomethyl] sulfite
SMILESCc1ccc(C(OS(=O)[O-])P(=O)(O)O)cc1
InChIInChI=1S/C8H11O6PS/c1-6-2-4-7(5-3-6)8(14-16(12)13)15(9,10)11/h2-5,8H,1H3,(H,12,13)(H2,9,10,11)/p-1
InChIKeyPYPJOHQLKXTUSS-UHFFFAOYSA-M
MW265.20 g/mol
LogP0.98
Rot. Bonds4

About [(4-methylphenyl)-phosphonomethyl] sulfite

[(4-methylphenyl)-phosphonomethyl] sulfite (PubChem CID 57111583) has the molecular formula C8H10O6PS- and a molecular weight of 265.20 g/mol. Its IUPAC name is [(4-methylphenyl)-phosphonomethyl] sulfite.

Molecular Properties

Compound Name[(4-methylphenyl)-phosphonomethyl] sulfite
PubChem CID57111583
Molecular FormulaC8H10O6PS-
Molecular Weight265.20 g/mol
Exact Mass264.99
IUPAC Name[(4-methylphenyl)-phosphonomethyl] sulfite
SMILESCc1ccc(C(OS(=O)[O-])P(=O)(O)O)cc1
InChIInChI=1S/C8H11O6PS/c1-6-2-4-7(5-3-6)8(14-16(12)13)15(9,10)11/h2-5,8H,1H3,(H,12,13)(H2,9,10,11)/p-1
InChIKeyPYPJOHQLKXTUSS-UHFFFAOYSA-M
XLogP0.98
TPSA106.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.20
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[hydroxy-(4-methylphenyl)methyl]phosphonic acid
CID 21265713
2-(4-methylphenyl)propanoyl sulfite
CID 91617235
[(hydroxyamino)-(4-methylphenyl)methyl]phosphonic acid
CID 14968025
[(2-ethoxycarbonylcyclopropyl)-(4-methylphenyl)methyl] sulfite
CID 91227835
(4-methylphenyl)methylphosphonic acid
CID 2773801
1-(4-methylphenyl)propyl hydrogen sulfite
CID 175051179
[[2-(4-methylphenyl)-3-oxobutylidene]amino] sulfite
CID 57130890
(S)-[[(S)-hydroxy-(4-methylphenyl)methyl]-methoxyphosphoryl]-(4-methylphenyl)methanol
CID 15447343
1-(4-methylphenyl)ethanesulfinic acid
CID 57234781
diethoxyphosphoryl-(4-methylphenyl)methanesulfinic acid
CID 90961878
[1-chloro-2-(4-methylphenyl)propyl] hydrogen sulfite
CID 57252152
sulfino 2-(4-methylphenyl)propanoate
CID 91617236

Frequently Asked Questions

What is the IUPAC name of [(4-methylphenyl)-phosphonomethyl] sulfite?
The IUPAC name of [(4-methylphenyl)-phosphonomethyl] sulfite (CID 57111583) is [(4-methylphenyl)-phosphonomethyl] sulfite.
What is the SMILES notation for [(4-methylphenyl)-phosphonomethyl] sulfite?
The canonical SMILES for [(4-methylphenyl)-phosphonomethyl] sulfite is Cc1ccc(C(OS(=O)[O-])P(=O)(O)O)cc1.
What is the InChIKey of [(4-methylphenyl)-phosphonomethyl] sulfite?
The InChIKey is PYPJOHQLKXTUSS-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11O6PS/c1-6-2-4-7(5-3-6)8(14-16(12)13)15(9,10)11/h2-5,8H,1H3,(H,12,13)(H2,9,10,11)/p-1.
What are the key properties of [(4-methylphenyl)-phosphonomethyl] sulfite?
[(4-methylphenyl)-phosphonomethyl] sulfite has a molecular weight of 265.20 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methylphenyl)-phosphonomethyl] sulfite is sourced from PubChem (CID 57111583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).