tetrasodium;3-[[1-[2-[bis(3-sulfonatophenyl)phosphanylmethyl]naphthalen-1-yl]naphthalen-2-yl]methyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate

C46H32Na4O12P2S4 — CID 11105117

IUPACtetrasodium;3-[[1-[2-[bis(3-sulfonatophenyl)phosphanylmethyl]naphthalen-1-yl]naphthalen-2-yl]methyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate
SMILESO=S(=O)([O-])c1cccc(P(Cc2ccc3ccccc3c2-c2c(CP(c3cccc(S(=O)(=O)[O-])c3)c3cccc(S(=O)(=O)[O-])c3)ccc3ccccc23)c2cccc(S(=O)(=O)[O-])c2)c1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C46H36O12P2S4.4Na/c47-61(48,49)39-15-5-11-35(25-39)59(36-12-6-16-40(26-36)62(50,51)52)29-33-23-21-31-9-1-3-19-43(31)45(33)46-34(24-22-32-10-2-4-20-44(32)46)30-60(37-13-7-17-41(27-37)63(53,54)55)38-14-8-18-42(28-38)64(56,57)58;;;;/h1-28H,29-30H2,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58);;;;/q;4*+1/p-4
InChIKeyISALQTUADMWMIQ-UHFFFAOYSA-J
MW1058.93 g/mol
LogP-5.44
Rot. Bonds13

About tetrasodium;3-[[1-[2-[bis(3-sulfonatophenyl)phosphanylmethyl]naphthalen-1-yl]naphthalen-2-yl]methyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate

tetrasodium;3-[[1-[2-[bis(3-sulfonatophenyl)phosphanylmethyl]naphthalen-1-yl]naphthalen-2-yl]methyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate (PubChem CID 11105117) has the molecular formula C46H32Na4O12P2S4 and a molecular weight of 1058.93 g/mol. Its IUPAC name is tetrasodium;3-[[1-[2-[bis(3-sulfonatophenyl)phosphanylmethyl]naphthalen-1-yl]naphthalen-2-yl]methyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate.

Molecular Properties

Compound Nametetrasodium;3-[[1-[2-[bis(3-sulfonatophenyl)phosphanylmethyl]naphthalen-1-yl]naphthalen-2-yl]methyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate
PubChem CID11105117
Molecular FormulaC46H32Na4O12P2S4
Molecular Weight1058.93 g/mol
Exact Mass1057.98
IUPAC Nametetrasodium;3-[[1-[2-[bis(3-sulfonatophenyl)phosphanylmethyl]naphthalen-1-yl]naphthalen-2-yl]methyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate
SMILESO=S(=O)([O-])c1cccc(P(Cc2ccc3ccccc3c2-c2c(CP(c3cccc(S(=O)(=O)[O-])c3)c3cccc(S(=O)(=O)[O-])c3)ccc3ccccc23)c2cccc(S(=O)(=O)[O-])c2)c1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C46H36O12P2S4.4Na/c47-61(48,49)39-15-5-11-35(25-39)59(36-12-6-16-40(26-36)62(50,51)52)29-33-23-21-31-9-1-3-19-43(31)45(33)46-34(24-22-32-10-2-4-20-44(32)46)30-60(37-13-7-17-41(27-37)63(53,54)55)38-14-8-18-42(28-38)64(56,57)58;;;;/h1-28H,29-30H2,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58);;;;/q;4*+1/p-4
InChIKeyISALQTUADMWMIQ-UHFFFAOYSA-J
XLogP-5.44
TPSA228.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001058.93
LogP ≤ 5-5.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 tetrasodium;3-[[1-[2-[bis(3-sulfonatophenyl)phosphanylmethyl]naphthalen-1-yl]naphthalen-2-yl]methyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate?
The IUPAC name of tetrasodium;3-[[1-[2-[bis(3-sulfonatophenyl)phosphanylmethyl]naphthalen-1-yl]naphthalen-2-yl]methyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate (CID 11105117) is tetrasodium;3-[[1-[2-[bis(3-sulfonatophenyl)phosphanylmethyl]naphthalen-1-yl]naphthalen-2-yl]methyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate.
What is the SMILES notation for tetrasodium;3-[[1-[2-[bis(3-sulfonatophenyl)phosphanylmethyl]naphthalen-1-yl]naphthalen-2-yl]methyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate?
The canonical SMILES for tetrasodium;3-[[1-[2-[bis(3-sulfonatophenyl)phosphanylmethyl]naphthalen-1-yl]naphthalen-2-yl]methyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate is O=S(=O)([O-])c1cccc(P(Cc2ccc3ccccc3c2-c2c(CP(c3cccc(S(=O)(=O)[O-])c3)c3cccc(S(=O)(=O)[O-])c3)ccc3ccccc23)c2cccc(S(=O)(=O)[O-])c2)c1.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;3-[[1-[2-[bis(3-sulfonatophenyl)phosphanylmethyl]naphthalen-1-yl]naphthalen-2-yl]methyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate?
The InChIKey is ISALQTUADMWMIQ-UHFFFAOYSA-J. The full InChI is InChI=1S/C46H36O12P2S4.4Na/c47-61(48,49)39-15-5-11-35(25-39)59(36-12-6-16-40(26-36)62(50,51)52)29-33-23-21-31-9-1-3-19-43(31)45(33)46-34(24-22-32-10-2-4-20-44(32)46)30-60(37-13-7-17-41(27-37)63(53,54)55)38-14-8-18-42(28-38)64(56,57)58;;;;/h1-28H,29-30H2,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58);;;;/q;4*+1/p-4.
What are the key properties of tetrasodium;3-[[1-[2-[bis(3-sulfonatophenyl)phosphanylmethyl]naphthalen-1-yl]naphthalen-2-yl]methyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate?
tetrasodium;3-[[1-[2-[bis(3-sulfonatophenyl)phosphanylmethyl]naphthalen-1-yl]naphthalen-2-yl]methyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate has a molecular weight of 1058.93 g/mol, XLogP of -5.44, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;3-[[1-[2-[bis(3-sulfonatophenyl)phosphanylmethyl]naphthalen-1-yl]naphthalen-2-yl]methyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate is sourced from PubChem (CID 11105117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).