phosphanyl 2-hydroxy-5-(4-methylphenyl)sulfonyloxybenzoate

C14H13O6PS — CID 88673399

IUPACphosphanyl 2-hydroxy-5-(4-methylphenyl)sulfonyloxybenzoate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(O)c(C(=O)OP)c2)cc1
InChIInChI=1S/C14H13O6PS/c1-9-2-5-11(6-3-9)22(17,18)20-10-4-7-13(15)12(8-10)14(16)19-21/h2-8,15H,21H2,1H3
InChIKeyZDWHSJYMJAUICZ-UHFFFAOYSA-N
MW340.29 g/mol
LogP2.42
Rot. Bonds4

About phosphanyl 2-hydroxy-5-(4-methylphenyl)sulfonyloxybenzoate

phosphanyl 2-hydroxy-5-(4-methylphenyl)sulfonyloxybenzoate (PubChem CID 88673399) has the molecular formula C14H13O6PS and a molecular weight of 340.29 g/mol. Its IUPAC name is phosphanyl 2-hydroxy-5-(4-methylphenyl)sulfonyloxybenzoate.

Molecular Properties

Compound Namephosphanyl 2-hydroxy-5-(4-methylphenyl)sulfonyloxybenzoate
PubChem CID88673399
Molecular FormulaC14H13O6PS
Molecular Weight340.29 g/mol
Exact Mass340.02
IUPAC Namephosphanyl 2-hydroxy-5-(4-methylphenyl)sulfonyloxybenzoate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(O)c(C(=O)OP)c2)cc1
InChIInChI=1S/C14H13O6PS/c1-9-2-5-11(6-3-9)22(17,18)20-10-4-7-13(15)12(8-10)14(16)19-21/h2-8,15H,21H2,1H3
InChIKeyZDWHSJYMJAUICZ-UHFFFAOYSA-N
XLogP2.42
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3-carbamoyl-4-hydroxyphenyl) 4-methylbenzenesulfonate
CID 46895395
[3-hydroxy-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-methylbenzenesulfonate
CID 135699001
6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonic acid
CID 22352895
(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
CID 20811037
[4-[2,4-bis-(4-methylphenyl)sulfonyloxybenzoyl]phenyl] 4-methylbenzenesulfonate
CID 54269064
[4-acetyl-3-hydroxy-5-(4-methylphenyl)sulfonyloxyphenyl] 4-methylbenzenesulfonate
CID 14275063
sodium;hydride;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 173121186
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536793
5,6,7,8-tetrahydronaphthalen-2-yl 4-methylbenzenesulfonate
CID 10494583
sodium 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate
CID 23712166
2-bromo-5-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 169336930
methyl 2-hydroxy-5-methoxysulfonylbenzoate
CID 131860467

Frequently Asked Questions

What is the IUPAC name of phosphanyl 2-hydroxy-5-(4-methylphenyl)sulfonyloxybenzoate?
The IUPAC name of phosphanyl 2-hydroxy-5-(4-methylphenyl)sulfonyloxybenzoate (CID 88673399) is phosphanyl 2-hydroxy-5-(4-methylphenyl)sulfonyloxybenzoate.
What is the SMILES notation for phosphanyl 2-hydroxy-5-(4-methylphenyl)sulfonyloxybenzoate?
The canonical SMILES for phosphanyl 2-hydroxy-5-(4-methylphenyl)sulfonyloxybenzoate is Cc1ccc(S(=O)(=O)Oc2ccc(O)c(C(=O)OP)c2)cc1.
What is the InChIKey of phosphanyl 2-hydroxy-5-(4-methylphenyl)sulfonyloxybenzoate?
The InChIKey is ZDWHSJYMJAUICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13O6PS/c1-9-2-5-11(6-3-9)22(17,18)20-10-4-7-13(15)12(8-10)14(16)19-21/h2-8,15H,21H2,1H3.
What are the key properties of phosphanyl 2-hydroxy-5-(4-methylphenyl)sulfonyloxybenzoate?
phosphanyl 2-hydroxy-5-(4-methylphenyl)sulfonyloxybenzoate has a molecular weight of 340.29 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phosphanyl 2-hydroxy-5-(4-methylphenyl)sulfonyloxybenzoate is sourced from PubChem (CID 88673399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).