tetrasodium;3-[4-[phenyl-(3-sulfonatophenyl)phosphanyl]butyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate;sulfur trioxide

C28H24Na4O12P2S4 — CID 162261283

IUPACtetrasodium;3-[4-[phenyl-(3-sulfonatophenyl)phosphanyl]butyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate;sulfur trioxide
SMILESO=S(=O)([O-])c1cccc(P(CCCCP(c2cccc(S(=O)(=O)[O-])c2)c2cccc(S(=O)(=O)[O-])c2)c2c[c-]ccc2)c1.O=S(=O)=O.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C28H27O9P2S3.4Na.O3S/c29-40(30,31)26-14-6-11-23(19-26)38(22-9-2-1-3-10-22)17-4-5-18-39(24-12-7-15-27(20-24)41(32,33)34)25-13-8-16-28(21-25)42(35,36)37;;;;;1-4(2)3/h1-2,6-16,19-21H,4-5,17-18H2,(H,29,30,31)(H,32,33,34)(H,35,36,37);;;;;/q-1;4*+1;/p-3
InChIKeyPORSYORJTBFCDJ-UHFFFAOYSA-K
MW834.66 g/mol
LogP-10.44
Rot. Bonds12

About tetrasodium;3-[4-[phenyl-(3-sulfonatophenyl)phosphanyl]butyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate;sulfur trioxide

tetrasodium;3-[4-[phenyl-(3-sulfonatophenyl)phosphanyl]butyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate;sulfur trioxide (PubChem CID 162261283) has the molecular formula C28H24Na4O12P2S4 and a molecular weight of 834.66 g/mol. Its IUPAC name is tetrasodium;3-[4-[phenyl-(3-sulfonatophenyl)phosphanyl]butyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate;sulfur trioxide.

Molecular Properties

Compound Nametetrasodium;3-[4-[phenyl-(3-sulfonatophenyl)phosphanyl]butyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate;sulfur trioxide
PubChem CID162261283
Molecular FormulaC28H24Na4O12P2S4
Molecular Weight834.66 g/mol
Exact Mass833.92
IUPAC Nametetrasodium;3-[4-[phenyl-(3-sulfonatophenyl)phosphanyl]butyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate;sulfur trioxide
SMILESO=S(=O)([O-])c1cccc(P(CCCCP(c2cccc(S(=O)(=O)[O-])c2)c2cccc(S(=O)(=O)[O-])c2)c2c[c-]ccc2)c1.O=S(=O)=O.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C28H27O9P2S3.4Na.O3S/c29-40(30,31)26-14-6-11-23(19-26)38(22-9-2-1-3-10-22)17-4-5-18-39(24-12-7-15-27(20-24)41(32,33)34)25-13-8-16-28(21-25)42(35,36)37;;;;;1-4(2)3/h1-2,6-16,19-21H,4-5,17-18H2,(H,29,30,31)(H,32,33,34)(H,35,36,37);;;;;/q-1;4*+1;/p-3
InChIKeyPORSYORJTBFCDJ-UHFFFAOYSA-K
XLogP-10.44
TPSA222.81 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.66
LogP ≤ 5-10.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tetrasodium;3-[4-[phenyl-(3-sulfonatophenyl)phosphanyl]butyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate;sulfur trioxide with MolForge

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Related Compounds

3-[4-bis(3-sulfonatophenyl)phosphanylbutyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate
CID 102224070
trisodium;3-[2-sulfonatoethyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate
CID 172714291
tetrasodium;3-[phenyl-[[2-[2-[[phenyl-(3-sulfonatophenyl)phosphanyl]methyl]benzene-5-id-1-yl]benzene-4-id-1-yl]methyl]phosphanyl]benzenesulfonate
CID 153465315
triazanium;3-bis(3-sulfonatophenyl)phosphanylbenzenesulfonate
CID 159895598
3-[dodecyl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid
CID 132544716
tetrasodium;3-[[1-[2-[bis(3-sulfonatophenyl)phosphanylmethyl]naphthalen-1-yl]naphthalen-2-yl]methyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate
CID 11105117
trilithium;tris(3-bis(3-sulfophenyl)phosphanylbenzenesulfonate)
CID 139803926
dodecasodium;dodecakis(3-diphenylphosphanylbenzenesulfonate);gold;hexakis(gold(1+));hexachloride
CID 134159217
disodium;3-[[3,5-bis(trifluoromethyl)phenyl]-(3-sulfonatophenyl)phosphanyl]benzenesulfonate
CID 87293226
disodium;3-[phenyl-[3-[phenyl-(3-sulfonatophenyl)phosphanyl]butan-2-yl]phosphanyl]benzenesulfonate
CID 14647533
hexasodium;6-[bis(3-sulfonatophenyl)phosphanylmethyl]-5-[2-[bis(3-sulfonatophenyl)phosphanylmethyl]-6-sulfonatonaphthalen-1-yl]naphthalene-1-sulfonate
CID 139910237
sodium 3-triphenylphosphaniumylbenzenesulfonate
CID 102467828

Frequently Asked Questions

What is the IUPAC name of tetrasodium;3-[4-[phenyl-(3-sulfonatophenyl)phosphanyl]butyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate;sulfur trioxide?
The IUPAC name of tetrasodium;3-[4-[phenyl-(3-sulfonatophenyl)phosphanyl]butyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate;sulfur trioxide (CID 162261283) is tetrasodium;3-[4-[phenyl-(3-sulfonatophenyl)phosphanyl]butyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate;sulfur trioxide.
What is the SMILES notation for tetrasodium;3-[4-[phenyl-(3-sulfonatophenyl)phosphanyl]butyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate;sulfur trioxide?
The canonical SMILES for tetrasodium;3-[4-[phenyl-(3-sulfonatophenyl)phosphanyl]butyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate;sulfur trioxide is O=S(=O)([O-])c1cccc(P(CCCCP(c2cccc(S(=O)(=O)[O-])c2)c2cccc(S(=O)(=O)[O-])c2)c2c[c-]ccc2)c1.O=S(=O)=O.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;3-[4-[phenyl-(3-sulfonatophenyl)phosphanyl]butyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate;sulfur trioxide?
The InChIKey is PORSYORJTBFCDJ-UHFFFAOYSA-K. The full InChI is InChI=1S/C28H27O9P2S3.4Na.O3S/c29-40(30,31)26-14-6-11-23(19-26)38(22-9-2-1-3-10-22)17-4-5-18-39(24-12-7-15-27(20-24)41(32,33)34)25-13-8-16-28(21-25)42(35,36)37;;;;;1-4(2)3/h1-2,6-16,19-21H,4-5,17-18H2,(H,29,30,31)(H,32,33,34)(H,35,36,37);;;;;/q-1;4*+1;/p-3.
What are the key properties of tetrasodium;3-[4-[phenyl-(3-sulfonatophenyl)phosphanyl]butyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate;sulfur trioxide?
tetrasodium;3-[4-[phenyl-(3-sulfonatophenyl)phosphanyl]butyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate;sulfur trioxide has a molecular weight of 834.66 g/mol, XLogP of -10.44, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;3-[4-[phenyl-(3-sulfonatophenyl)phosphanyl]butyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate;sulfur trioxide is sourced from PubChem (CID 162261283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).