3,5-bis[(tetramethyl-λ5-phosphanyl)oxycarbonyl]benzenesulfonic acid

C16H28O7P2S — CID 141238931

IUPAC3,5-bis[(tetramethyl-λ5-phosphanyl)oxycarbonyl]benzenesulfonic acid
SMILESCP(C)(C)(C)OC(=O)c1cc(C(=O)OP(C)(C)(C)C)cc(S(=O)(=O)O)c1
InChIInChI=1S/C16H28O7P2S/c1-24(2,3,4)22-15(17)12-9-13(11-14(10-12)26(19,20)21)16(18)23-25(5,6,7)8/h9-11H,1-8H3,(H,19,20,21)
InChIKeyOOHVGKHXDDXXOL-UHFFFAOYSA-N
MW426.41 g/mol
LogP3.22
Rot. Bonds5

About 3,5-bis[(tetramethyl-λ5-phosphanyl)oxycarbonyl]benzenesulfonic acid

3,5-bis[(tetramethyl-λ5-phosphanyl)oxycarbonyl]benzenesulfonic acid (PubChem CID 141238931) has the molecular formula C16H28O7P2S and a molecular weight of 426.41 g/mol. Its IUPAC name is 3,5-bis[(tetramethyl-λ5-phosphanyl)oxycarbonyl]benzenesulfonic acid.

Molecular Properties

Compound Name3,5-bis[(tetramethyl-λ5-phosphanyl)oxycarbonyl]benzenesulfonic acid
PubChem CID141238931
Molecular FormulaC16H28O7P2S
Molecular Weight426.41 g/mol
Exact Mass426.10
IUPAC Name3,5-bis[(tetramethyl-λ5-phosphanyl)oxycarbonyl]benzenesulfonic acid
SMILESCP(C)(C)(C)OC(=O)c1cc(C(=O)OP(C)(C)(C)C)cc(S(=O)(=O)O)c1
InChIInChI=1S/C16H28O7P2S/c1-24(2,3,4)22-15(17)12-9-13(11-14(10-12)26(19,20)21)16(18)23-25(5,6,7)8/h9-11H,1-8H3,(H,19,20,21)
InChIKeyOOHVGKHXDDXXOL-UHFFFAOYSA-N
XLogP3.22
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 53.22
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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Related Compounds

tetrakis(barium(2+));3,5-bis(methoxycarbonyl)benzenesulfonic acid;hydride
CID 173010443
potassium 3,5-bis(ethoxycarbonyl)benzenesulfonic acid
CID 23355943
3,5-bis(prop-1-ynoxycarbonyl)benzenesulfonic acid
CID 59993868
3,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid
CID 22263417
barium(2+);3,5-bis(2,4-dimethylpentan-3-yloxycarbonyl)benzenesulfonic acid;hydride
CID 173227469
lithium;3,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride
CID 174500034
2-[3-(carboxymethoxycarbonyl)-5-sulfobenzoyl]oxyacetic acid
CID 54530923
CID 57489105
CID 57489105
3-(3,3-dimethylbutan-2-yloxycarbonyl)-5-sulfobenzoic acid
CID 22263444
3,5-bis(2-adamantyloxycarbonyl)benzenesulfonic acid
CID 89394854
3,5-disulfobenzoic acid;trihydrochloride
CID 173375606
3,5-bis[(3-fluoro-3-hydroxypropoxy)carbonyl]benzenesulfonic acid
CID 121444704

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(tetramethyl-λ5-phosphanyl)oxycarbonyl]benzenesulfonic acid?
The IUPAC name of 3,5-bis[(tetramethyl-λ5-phosphanyl)oxycarbonyl]benzenesulfonic acid (CID 141238931) is 3,5-bis[(tetramethyl-λ5-phosphanyl)oxycarbonyl]benzenesulfonic acid.
What is the SMILES notation for 3,5-bis[(tetramethyl-λ5-phosphanyl)oxycarbonyl]benzenesulfonic acid?
The canonical SMILES for 3,5-bis[(tetramethyl-λ5-phosphanyl)oxycarbonyl]benzenesulfonic acid is CP(C)(C)(C)OC(=O)c1cc(C(=O)OP(C)(C)(C)C)cc(S(=O)(=O)O)c1.
What is the InChIKey of 3,5-bis[(tetramethyl-λ5-phosphanyl)oxycarbonyl]benzenesulfonic acid?
The InChIKey is OOHVGKHXDDXXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O7P2S/c1-24(2,3,4)22-15(17)12-9-13(11-14(10-12)26(19,20)21)16(18)23-25(5,6,7)8/h9-11H,1-8H3,(H,19,20,21).
What are the key properties of 3,5-bis[(tetramethyl-λ5-phosphanyl)oxycarbonyl]benzenesulfonic acid?
3,5-bis[(tetramethyl-λ5-phosphanyl)oxycarbonyl]benzenesulfonic acid has a molecular weight of 426.41 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(tetramethyl-λ5-phosphanyl)oxycarbonyl]benzenesulfonic acid is sourced from PubChem (CID 141238931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).