disodium;3-[phenyl-[3-[phenyl-(3-sulfonatophenyl)phosphanyl]butan-2-yl]phosphanyl]benzenesulfonate

C28H26Na2O6P2S2 — CID 14647533

IUPACdisodium;3-[phenyl-[3-[phenyl-(3-sulfonatophenyl)phosphanyl]butan-2-yl]phosphanyl]benzenesulfonate
SMILESCC(C(C)P(c1ccccc1)c1cccc(S(=O)(=O)[O-])c1)P(c1ccccc1)c1cccc(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C28H28O6P2S2.2Na/c1-21(35(23-11-5-3-6-12-23)25-15-9-17-27(19-25)37(29,30)31)22(2)36(24-13-7-4-8-14-24)26-16-10-18-28(20-26)38(32,33)34;;/h3-22H,1-2H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2
InChIKeyLYDMWTGSLBQCFS-UHFFFAOYSA-L
MW630.57 g/mol
LogP-2.15
Rot. Bonds9

About disodium;3-[phenyl-[3-[phenyl-(3-sulfonatophenyl)phosphanyl]butan-2-yl]phosphanyl]benzenesulfonate

disodium;3-[phenyl-[3-[phenyl-(3-sulfonatophenyl)phosphanyl]butan-2-yl]phosphanyl]benzenesulfonate (PubChem CID 14647533) has the molecular formula C28H26Na2O6P2S2 and a molecular weight of 630.57 g/mol. Its IUPAC name is disodium;3-[phenyl-[3-[phenyl-(3-sulfonatophenyl)phosphanyl]butan-2-yl]phosphanyl]benzenesulfonate.

Molecular Properties

Compound Namedisodium;3-[phenyl-[3-[phenyl-(3-sulfonatophenyl)phosphanyl]butan-2-yl]phosphanyl]benzenesulfonate
PubChem CID14647533
Molecular FormulaC28H26Na2O6P2S2
Molecular Weight630.57 g/mol
Exact Mass630.04
IUPAC Namedisodium;3-[phenyl-[3-[phenyl-(3-sulfonatophenyl)phosphanyl]butan-2-yl]phosphanyl]benzenesulfonate
SMILESCC(C(C)P(c1ccccc1)c1cccc(S(=O)(=O)[O-])c1)P(c1ccccc1)c1cccc(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C28H28O6P2S2.2Na/c1-21(35(23-11-5-3-6-12-23)25-15-9-17-27(19-25)37(29,30)31)22(2)36(24-13-7-4-8-14-24)26-16-10-18-28(20-26)38(32,33)34;;/h3-22H,1-2H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2
InChIKeyLYDMWTGSLBQCFS-UHFFFAOYSA-L
XLogP-2.15
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.57
LogP ≤ 5-2.15
H-Bond Donors ≤ 50
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 disodium;3-[phenyl-[3-[phenyl-(3-sulfonatophenyl)phosphanyl]butan-2-yl]phosphanyl]benzenesulfonate?
The IUPAC name of disodium;3-[phenyl-[3-[phenyl-(3-sulfonatophenyl)phosphanyl]butan-2-yl]phosphanyl]benzenesulfonate (CID 14647533) is disodium;3-[phenyl-[3-[phenyl-(3-sulfonatophenyl)phosphanyl]butan-2-yl]phosphanyl]benzenesulfonate.
What is the SMILES notation for disodium;3-[phenyl-[3-[phenyl-(3-sulfonatophenyl)phosphanyl]butan-2-yl]phosphanyl]benzenesulfonate?
The canonical SMILES for disodium;3-[phenyl-[3-[phenyl-(3-sulfonatophenyl)phosphanyl]butan-2-yl]phosphanyl]benzenesulfonate is CC(C(C)P(c1ccccc1)c1cccc(S(=O)(=O)[O-])c1)P(c1ccccc1)c1cccc(S(=O)(=O)[O-])c1.[Na+].[Na+].
What is the InChIKey of disodium;3-[phenyl-[3-[phenyl-(3-sulfonatophenyl)phosphanyl]butan-2-yl]phosphanyl]benzenesulfonate?
The InChIKey is LYDMWTGSLBQCFS-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H28O6P2S2.2Na/c1-21(35(23-11-5-3-6-12-23)25-15-9-17-27(19-25)37(29,30)31)22(2)36(24-13-7-4-8-14-24)26-16-10-18-28(20-26)38(32,33)34;;/h3-22H,1-2H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2.
What are the key properties of disodium;3-[phenyl-[3-[phenyl-(3-sulfonatophenyl)phosphanyl]butan-2-yl]phosphanyl]benzenesulfonate?
disodium;3-[phenyl-[3-[phenyl-(3-sulfonatophenyl)phosphanyl]butan-2-yl]phosphanyl]benzenesulfonate has a molecular weight of 630.57 g/mol, XLogP of -2.15, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-[phenyl-[3-[phenyl-(3-sulfonatophenyl)phosphanyl]butan-2-yl]phosphanyl]benzenesulfonate is sourced from PubChem (CID 14647533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).