sodium 2-[1,3-bis(diphenylphosphanyl)propan-2-yloxycarbonyl]benzenesulfonate

C34H29NaO5P2S — CID 59163479

IUPACsodium 2-[1,3-bis(diphenylphosphanyl)propan-2-yloxycarbonyl]benzenesulfonate
SMILESO=C(OC(CP(c1ccccc1)c1ccccc1)CP(c1ccccc1)c1ccccc1)c1ccccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C34H30O5P2S.Na/c35-34(32-23-13-14-24-33(32)42(36,37)38)39-27(25-40(28-15-5-1-6-16-28)29-17-7-2-8-18-29)26-41(30-19-9-3-10-20-30)31-21-11-4-12-22-31;/h1-24,27H,25-26H2,(H,36,37,38);/q;+1/p-1
InChIKeyVVLNYOFHZKJVBY-UHFFFAOYSA-M
MW634.61 g/mol
LogP2.39
Rot. Bonds11

About sodium 2-[1,3-bis(diphenylphosphanyl)propan-2-yloxycarbonyl]benzenesulfonate

sodium 2-[1,3-bis(diphenylphosphanyl)propan-2-yloxycarbonyl]benzenesulfonate (PubChem CID 59163479) has the molecular formula C34H29NaO5P2S and a molecular weight of 634.61 g/mol. Its IUPAC name is sodium 2-[1,3-bis(diphenylphosphanyl)propan-2-yloxycarbonyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 2-[1,3-bis(diphenylphosphanyl)propan-2-yloxycarbonyl]benzenesulfonate
PubChem CID59163479
Molecular FormulaC34H29NaO5P2S
Molecular Weight634.61 g/mol
Exact Mass634.11
IUPAC Namesodium 2-[1,3-bis(diphenylphosphanyl)propan-2-yloxycarbonyl]benzenesulfonate
SMILESO=C(OC(CP(c1ccccc1)c1ccccc1)CP(c1ccccc1)c1ccccc1)c1ccccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C34H30O5P2S.Na/c35-34(32-23-13-14-24-33(32)42(36,37)38)39-27(25-40(28-15-5-1-6-16-28)29-17-7-2-8-18-29)26-41(30-19-9-3-10-20-30)31-21-11-4-12-22-31;/h1-24,27H,25-26H2,(H,36,37,38);/q;+1/p-1
InChIKeyVVLNYOFHZKJVBY-UHFFFAOYSA-M
XLogP2.39
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.61
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze sodium 2-[1,3-bis(diphenylphosphanyl)propan-2-yloxycarbonyl]benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trilithium;2-[2-[2-oxo-2-(2-sulfonatophenyl)ethyl]sulfonylazanidylsulfonylacetyl]benzenesulfonate
CID 102181568
potassium 2-propoxycarbonylbenzenesulfonate
CID 87060428
potassium 2-(diphenylphosphanylmethyl)benzenesulfonate
CID 59163443
2-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]benzenesulfonate
CID 101117850
sodium 2-prop-1-en-2-ylbenzenesulfonate
CID 23706375
sodium 2-(4-hexan-3-yloxycarbonylbenzoyl)oxybenzenesulfonate
CID 88506672
1-(2-chlorophenyl)ethyl 2-methylsulfonylbenzoate
CID 18083137
[(2S)-1-oxo-1-phenylpropan-2-yl] 2-methylsulfonylbenzoate
CID 39939300
sodium 2-(1-amino-2-carboxyethyl)benzenesulfonate
CID 170871514
1,3-dihydroxypropan-2-yl 2-hydroxybenzoate
CID 23654554
diphenylphosphanyl-(2-methylsulfonylphenyl)methanone
CID 12576801
bis(2-diphenylphosphanylacetic acid);nickel
CID 156635270

Frequently Asked Questions

What is the IUPAC name of sodium 2-[1,3-bis(diphenylphosphanyl)propan-2-yloxycarbonyl]benzenesulfonate?
The IUPAC name of sodium 2-[1,3-bis(diphenylphosphanyl)propan-2-yloxycarbonyl]benzenesulfonate (CID 59163479) is sodium 2-[1,3-bis(diphenylphosphanyl)propan-2-yloxycarbonyl]benzenesulfonate.
What is the SMILES notation for sodium 2-[1,3-bis(diphenylphosphanyl)propan-2-yloxycarbonyl]benzenesulfonate?
The canonical SMILES for sodium 2-[1,3-bis(diphenylphosphanyl)propan-2-yloxycarbonyl]benzenesulfonate is O=C(OC(CP(c1ccccc1)c1ccccc1)CP(c1ccccc1)c1ccccc1)c1ccccc1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[1,3-bis(diphenylphosphanyl)propan-2-yloxycarbonyl]benzenesulfonate?
The InChIKey is VVLNYOFHZKJVBY-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H30O5P2S.Na/c35-34(32-23-13-14-24-33(32)42(36,37)38)39-27(25-40(28-15-5-1-6-16-28)29-17-7-2-8-18-29)26-41(30-19-9-3-10-20-30)31-21-11-4-12-22-31;/h1-24,27H,25-26H2,(H,36,37,38);/q;+1/p-1.
What are the key properties of sodium 2-[1,3-bis(diphenylphosphanyl)propan-2-yloxycarbonyl]benzenesulfonate?
sodium 2-[1,3-bis(diphenylphosphanyl)propan-2-yloxycarbonyl]benzenesulfonate has a molecular weight of 634.61 g/mol, XLogP of 2.39, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[1,3-bis(diphenylphosphanyl)propan-2-yloxycarbonyl]benzenesulfonate is sourced from PubChem (CID 59163479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).