2,6-bis(dimethylphosphanyloxycarbonyl)benzenesulfonic acid

C12H16O7P2S — CID 139815429

IUPAC2,6-bis(dimethylphosphanyloxycarbonyl)benzenesulfonic acid
SMILESCP(C)OC(=O)c1cccc(C(=O)OP(C)C)c1S(=O)(=O)O
InChIInChI=1S/C12H16O7P2S/c1-20(2)18-11(13)8-6-5-7-9(10(8)22(15,16)17)12(14)19-21(3)4/h5-7H,1-4H3,(H,15,16,17)
InChIKeyBRRRPNYFTITGEL-UHFFFAOYSA-N
MW366.27 g/mol
LogP2.56
Rot. Bonds5

About 2,6-bis(dimethylphosphanyloxycarbonyl)benzenesulfonic acid

2,6-bis(dimethylphosphanyloxycarbonyl)benzenesulfonic acid (PubChem CID 139815429) has the molecular formula C12H16O7P2S and a molecular weight of 366.27 g/mol. Its IUPAC name is 2,6-bis(dimethylphosphanyloxycarbonyl)benzenesulfonic acid.

Molecular Properties

Compound Name2,6-bis(dimethylphosphanyloxycarbonyl)benzenesulfonic acid
PubChem CID139815429
Molecular FormulaC12H16O7P2S
Molecular Weight366.27 g/mol
Exact Mass366.01
IUPAC Name2,6-bis(dimethylphosphanyloxycarbonyl)benzenesulfonic acid
SMILESCP(C)OC(=O)c1cccc(C(=O)OP(C)C)c1S(=O)(=O)O
InChIInChI=1S/C12H16O7P2S/c1-20(2)18-11(13)8-6-5-7-9(10(8)22(15,16)17)12(14)19-21(3)4/h5-7H,1-4H3,(H,15,16,17)
InChIKeyBRRRPNYFTITGEL-UHFFFAOYSA-N
XLogP2.56
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.27
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(dimethylphosphanyloxycarbonyl)benzenesulfonic acid?
The IUPAC name of 2,6-bis(dimethylphosphanyloxycarbonyl)benzenesulfonic acid (CID 139815429) is 2,6-bis(dimethylphosphanyloxycarbonyl)benzenesulfonic acid.
What is the SMILES notation for 2,6-bis(dimethylphosphanyloxycarbonyl)benzenesulfonic acid?
The canonical SMILES for 2,6-bis(dimethylphosphanyloxycarbonyl)benzenesulfonic acid is CP(C)OC(=O)c1cccc(C(=O)OP(C)C)c1S(=O)(=O)O.
What is the InChIKey of 2,6-bis(dimethylphosphanyloxycarbonyl)benzenesulfonic acid?
The InChIKey is BRRRPNYFTITGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O7P2S/c1-20(2)18-11(13)8-6-5-7-9(10(8)22(15,16)17)12(14)19-21(3)4/h5-7H,1-4H3,(H,15,16,17).
What are the key properties of 2,6-bis(dimethylphosphanyloxycarbonyl)benzenesulfonic acid?
2,6-bis(dimethylphosphanyloxycarbonyl)benzenesulfonic acid has a molecular weight of 366.27 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(dimethylphosphanyloxycarbonyl)benzenesulfonic acid is sourced from PubChem (CID 139815429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).