3-[phenyl-(3-sulfinatooxyphenyl)phosphanyl]benzenesulfonate

C18H13O6PS2-2 — CID 22897883

IUPAC3-[phenyl-(3-sulfinatooxyphenyl)phosphanyl]benzenesulfonate
SMILESO=S([O-])Oc1cccc(P(c2ccccc2)c2cccc(S(=O)(=O)[O-])c2)c1
InChIInChI=1S/C18H15O6PS2/c19-26(20)24-14-6-4-9-16(12-14)25(15-7-2-1-3-8-15)17-10-5-11-18(13-17)27(21,22)23/h1-13H,(H,19,20)(H,21,22,23)/p-2
InChIKeyXTZAUGLBDATQDD-UHFFFAOYSA-L
MW420.40 g/mol
LogP1.52
Rot. Bonds6

About 3-[phenyl-(3-sulfinatooxyphenyl)phosphanyl]benzenesulfonate

3-[phenyl-(3-sulfinatooxyphenyl)phosphanyl]benzenesulfonate (PubChem CID 22897883) has the molecular formula C18H13O6PS2-2 and a molecular weight of 420.40 g/mol. Its IUPAC name is 3-[phenyl-(3-sulfinatooxyphenyl)phosphanyl]benzenesulfonate.

Molecular Properties

Compound Name3-[phenyl-(3-sulfinatooxyphenyl)phosphanyl]benzenesulfonate
PubChem CID22897883
Molecular FormulaC18H13O6PS2-2
Molecular Weight420.40 g/mol
Exact Mass419.99
IUPAC Name3-[phenyl-(3-sulfinatooxyphenyl)phosphanyl]benzenesulfonate
SMILESO=S([O-])Oc1cccc(P(c2ccccc2)c2cccc(S(=O)(=O)[O-])c2)c1
InChIInChI=1S/C18H15O6PS2/c19-26(20)24-14-6-4-9-16(12-14)25(15-7-2-1-3-8-15)17-10-5-11-18(13-17)27(21,22)23/h1-13H,(H,19,20)(H,21,22,23)/p-2
InChIKeyXTZAUGLBDATQDD-UHFFFAOYSA-L
XLogP1.52
TPSA106.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

triazanium;3-bis(3-sulfonatophenyl)phosphanylbenzenesulfonate
CID 159895598
dodecasodium;dodecakis(3-diphenylphosphanylbenzenesulfonate);gold;hexakis(gold(1+));hexachloride
CID 134159217
trilithium;tris(3-bis(3-sulfophenyl)phosphanylbenzenesulfonate)
CID 139803926
phenyl sulfite
CID 14972829
azane;3-[phenyl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid
CID 173085808
sodium phenyl sulfite
CID 68748465
potassium phenyl sulfite
CID 162337240
disodium;3-[[3,5-bis(trifluoromethyl)phenyl]-(3-sulfonatophenyl)phosphanyl]benzenesulfonate
CID 87293226
hexasodium;bis(3-bis(3-sulfonatophenyl)phosphanylbenzenesulfonate);carbon monoxide;bis(2-methylpropane-2-thiolate);bis(rhodium)
CID 11355398
disodium;3-[phenyl-[3-[phenyl-(3-sulfonatophenyl)phosphanyl]butan-2-yl]phosphanyl]benzenesulfonate
CID 14647533
dipotassium;bis(3-diphenylphosphanylbenzenesulfonate);2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;ruthenium(2+)
CID 11982934
sodium;azane;hydride;phenyl sulfite
CID 174915825

Frequently Asked Questions

What is the IUPAC name of 3-[phenyl-(3-sulfinatooxyphenyl)phosphanyl]benzenesulfonate?
The IUPAC name of 3-[phenyl-(3-sulfinatooxyphenyl)phosphanyl]benzenesulfonate (CID 22897883) is 3-[phenyl-(3-sulfinatooxyphenyl)phosphanyl]benzenesulfonate.
What is the SMILES notation for 3-[phenyl-(3-sulfinatooxyphenyl)phosphanyl]benzenesulfonate?
The canonical SMILES for 3-[phenyl-(3-sulfinatooxyphenyl)phosphanyl]benzenesulfonate is O=S([O-])Oc1cccc(P(c2ccccc2)c2cccc(S(=O)(=O)[O-])c2)c1.
What is the InChIKey of 3-[phenyl-(3-sulfinatooxyphenyl)phosphanyl]benzenesulfonate?
The InChIKey is XTZAUGLBDATQDD-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H15O6PS2/c19-26(20)24-14-6-4-9-16(12-14)25(15-7-2-1-3-8-15)17-10-5-11-18(13-17)27(21,22)23/h1-13H,(H,19,20)(H,21,22,23)/p-2.
What are the key properties of 3-[phenyl-(3-sulfinatooxyphenyl)phosphanyl]benzenesulfonate?
3-[phenyl-(3-sulfinatooxyphenyl)phosphanyl]benzenesulfonate has a molecular weight of 420.40 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[phenyl-(3-sulfinatooxyphenyl)phosphanyl]benzenesulfonate is sourced from PubChem (CID 22897883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).