4-diphenylphosphanylbenzenesulfonic acid;methylsulfinylmethane;hydrate

C20H23O5PS2 — CID 118878602

IUPAC4-diphenylphosphanylbenzenesulfonic acid;methylsulfinylmethane;hydrate
SMILESCS(C)=O.O.O=S(=O)(O)c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15O3PS.C2H6OS.H2O/c19-23(20,21)18-13-11-17(12-14-18)22(15-7-3-1-4-8-15)16-9-5-2-6-10-16;1-4(2)3;/h1-14H,(H,19,20,21);1-2H3;1H2
InChIKeyIMMRUYGTTVBIDK-UHFFFAOYSA-N
MW438.51 g/mol
LogP1.86
Rot. Bonds4

About 4-diphenylphosphanylbenzenesulfonic acid;methylsulfinylmethane;hydrate

4-diphenylphosphanylbenzenesulfonic acid;methylsulfinylmethane;hydrate (PubChem CID 118878602) has the molecular formula C20H23O5PS2 and a molecular weight of 438.51 g/mol. Its IUPAC name is 4-diphenylphosphanylbenzenesulfonic acid;methylsulfinylmethane;hydrate.

Molecular Properties

Compound Name4-diphenylphosphanylbenzenesulfonic acid;methylsulfinylmethane;hydrate
PubChem CID118878602
Molecular FormulaC20H23O5PS2
Molecular Weight438.51 g/mol
Exact Mass438.07
IUPAC Name4-diphenylphosphanylbenzenesulfonic acid;methylsulfinylmethane;hydrate
SMILESCS(C)=O.O.O=S(=O)(O)c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15O3PS.C2H6OS.H2O/c19-23(20,21)18-13-11-17(12-14-18)22(15-7-3-1-4-8-15)16-9-5-2-6-10-16;1-4(2)3;/h1-14H,(H,19,20,21);1-2H3;1H2
InChIKeyIMMRUYGTTVBIDK-UHFFFAOYSA-N
XLogP1.86
TPSA102.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-[phenyl-(4-sulfophenyl)phosphanyl]benzenesulfonic acid
CID 4303689
azane;3-[phenyl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid
CID 173085808
3-diphenylphosphanyl-4-methylbenzenesulfonic acid
CID 57230393
4-(1-hydroxyethoxy)benzenesulfonic acid;triphenylphosphane
CID 173357078
benzenesulfonic acid;mercury(1+);hydrate
CID 21150893
benzenesulfonic acid
CID 87196622
propan-2-one;triphenylphosphane;hydrate
CID 118484852
benzenesulfonic acid;silane
CID 175365915
benzenesulfonic acid;manganese
CID 87184776
potassium benzenesulfonic acid
CID 19930600
CID 87948921
CID 87948921
benzene;4-methylbenzenesulfonic acid
CID 22637252

Frequently Asked Questions

What is the IUPAC name of 4-diphenylphosphanylbenzenesulfonic acid;methylsulfinylmethane;hydrate?
The IUPAC name of 4-diphenylphosphanylbenzenesulfonic acid;methylsulfinylmethane;hydrate (CID 118878602) is 4-diphenylphosphanylbenzenesulfonic acid;methylsulfinylmethane;hydrate.
What is the SMILES notation for 4-diphenylphosphanylbenzenesulfonic acid;methylsulfinylmethane;hydrate?
The canonical SMILES for 4-diphenylphosphanylbenzenesulfonic acid;methylsulfinylmethane;hydrate is CS(C)=O.O.O=S(=O)(O)c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-diphenylphosphanylbenzenesulfonic acid;methylsulfinylmethane;hydrate?
The InChIKey is IMMRUYGTTVBIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15O3PS.C2H6OS.H2O/c19-23(20,21)18-13-11-17(12-14-18)22(15-7-3-1-4-8-15)16-9-5-2-6-10-16;1-4(2)3;/h1-14H,(H,19,20,21);1-2H3;1H2.
What are the key properties of 4-diphenylphosphanylbenzenesulfonic acid;methylsulfinylmethane;hydrate?
4-diphenylphosphanylbenzenesulfonic acid;methylsulfinylmethane;hydrate has a molecular weight of 438.51 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diphenylphosphanylbenzenesulfonic acid;methylsulfinylmethane;hydrate is sourced from PubChem (CID 118878602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).