hexasodium;6-[bis(3-sulfonatophenyl)phosphanylmethyl]-5-[2-[bis(3-sulfonatophenyl)phosphanylmethyl]-6-sulfonatonaphthalen-1-yl]naphthalene-1-sulfonate

C46H30Na6O18P2S6 — CID 139910237

IUPAChexasodium;6-[bis(3-sulfonatophenyl)phosphanylmethyl]-5-[2-[bis(3-sulfonatophenyl)phosphanylmethyl]-6-sulfonatonaphthalen-1-yl]naphthalene-1-sulfonate
SMILESO=S(=O)([O-])c1cccc(P(Cc2ccc3cc(S(=O)(=O)[O-])ccc3c2-c2c(CP(c3cccc(S(=O)(=O)[O-])c3)c3cccc(S(=O)(=O)[O-])c3)ccc3c(S(=O)(=O)[O-])cccc23)c2cccc(S(=O)(=O)[O-])c2)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C46H36O18P2S6.6Na/c47-67(48,49)36-10-1-6-32(23-36)65(33-7-2-11-37(24-33)68(50,51)52)27-30-17-16-29-22-40(71(59,60)61)19-21-41(29)45(30)46-31(18-20-42-43(46)14-5-15-44(42)72(62,63)64)28-66(34-8-3-12-38(25-34)69(53,54)55)35-9-4-13-39(26-35)70(56,57)58;;;;;;/h1-26H,27-28H2,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64);;;;;;/q;6*+1/p-6
InChIKeyOKNZWPRTLZFBGI-UHFFFAOYSA-H
MW1263.02 g/mol
LogP-13.63
Rot. Bonds15

About hexasodium;6-[bis(3-sulfonatophenyl)phosphanylmethyl]-5-[2-[bis(3-sulfonatophenyl)phosphanylmethyl]-6-sulfonatonaphthalen-1-yl]naphthalene-1-sulfonate

hexasodium;6-[bis(3-sulfonatophenyl)phosphanylmethyl]-5-[2-[bis(3-sulfonatophenyl)phosphanylmethyl]-6-sulfonatonaphthalen-1-yl]naphthalene-1-sulfonate (PubChem CID 139910237) has the molecular formula C46H30Na6O18P2S6 and a molecular weight of 1263.02 g/mol. Its IUPAC name is hexasodium;6-[bis(3-sulfonatophenyl)phosphanylmethyl]-5-[2-[bis(3-sulfonatophenyl)phosphanylmethyl]-6-sulfonatonaphthalen-1-yl]naphthalene-1-sulfonate.

Molecular Properties

Compound Namehexasodium;6-[bis(3-sulfonatophenyl)phosphanylmethyl]-5-[2-[bis(3-sulfonatophenyl)phosphanylmethyl]-6-sulfonatonaphthalen-1-yl]naphthalene-1-sulfonate
PubChem CID139910237
Molecular FormulaC46H30Na6O18P2S6
Molecular Weight1263.02 g/mol
Exact Mass1261.86
IUPAC Namehexasodium;6-[bis(3-sulfonatophenyl)phosphanylmethyl]-5-[2-[bis(3-sulfonatophenyl)phosphanylmethyl]-6-sulfonatonaphthalen-1-yl]naphthalene-1-sulfonate
SMILESO=S(=O)([O-])c1cccc(P(Cc2ccc3cc(S(=O)(=O)[O-])ccc3c2-c2c(CP(c3cccc(S(=O)(=O)[O-])c3)c3cccc(S(=O)(=O)[O-])c3)ccc3c(S(=O)(=O)[O-])cccc23)c2cccc(S(=O)(=O)[O-])c2)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C46H36O18P2S6.6Na/c47-67(48,49)36-10-1-6-32(23-36)65(33-7-2-11-37(24-33)68(50,51)52)27-30-17-16-29-22-40(71(59,60)61)19-21-41(29)45(30)46-31(18-20-42-43(46)14-5-15-44(42)72(62,63)64)28-66(34-8-3-12-38(25-34)69(53,54)55)35-9-4-13-39(26-35)70(56,57)58;;;;;;/h1-26H,27-28H2,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64);;;;;;/q;6*+1/p-6
InChIKeyOKNZWPRTLZFBGI-UHFFFAOYSA-H
XLogP-13.63
TPSA343.20 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001263.02
LogP ≤ 5-13.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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

tetrasodium;3-[[1-[2-[bis(3-sulfonatophenyl)phosphanylmethyl]naphthalen-1-yl]naphthalen-2-yl]methyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate
CID 11105117
disodium;naphthalene-1,6-disulfonate
CID 45358177
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
3-[4-bis(3-sulfonatophenyl)phosphanylbutyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate
CID 102224070
trisodium;3-[2-sulfonatoethyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate
CID 172714291
disodium;anthracene-1,5-disulfonate
CID 87786614
[1-(2-ethylnaphthalen-1-yl)naphthalen-2-yl]methyl-diphenylphosphane
CID 159069423
potassium 2-(diphenylphosphanylmethyl)benzenesulfonate
CID 59163443
triazanium;3-bis(3-sulfonatophenyl)phosphanylbenzenesulfonate
CID 159895598
5-aminonaphthalene-2-sulfonate
CID 6994087
tripotassium;naphthalene-1,3,5-trisulfonate
CID 22486367
[1-[2-[bis(3,5-dimethylphenyl)phosphanylmethyl]naphthalen-1-yl]naphthalen-2-yl]methyl-bis(3,5-dimethylphenyl)phosphane
CID 20820573

Frequently Asked Questions

What is the IUPAC name of hexasodium;6-[bis(3-sulfonatophenyl)phosphanylmethyl]-5-[2-[bis(3-sulfonatophenyl)phosphanylmethyl]-6-sulfonatonaphthalen-1-yl]naphthalene-1-sulfonate?
The IUPAC name of hexasodium;6-[bis(3-sulfonatophenyl)phosphanylmethyl]-5-[2-[bis(3-sulfonatophenyl)phosphanylmethyl]-6-sulfonatonaphthalen-1-yl]naphthalene-1-sulfonate (CID 139910237) is hexasodium;6-[bis(3-sulfonatophenyl)phosphanylmethyl]-5-[2-[bis(3-sulfonatophenyl)phosphanylmethyl]-6-sulfonatonaphthalen-1-yl]naphthalene-1-sulfonate.
What is the SMILES notation for hexasodium;6-[bis(3-sulfonatophenyl)phosphanylmethyl]-5-[2-[bis(3-sulfonatophenyl)phosphanylmethyl]-6-sulfonatonaphthalen-1-yl]naphthalene-1-sulfonate?
The canonical SMILES for hexasodium;6-[bis(3-sulfonatophenyl)phosphanylmethyl]-5-[2-[bis(3-sulfonatophenyl)phosphanylmethyl]-6-sulfonatonaphthalen-1-yl]naphthalene-1-sulfonate is O=S(=O)([O-])c1cccc(P(Cc2ccc3cc(S(=O)(=O)[O-])ccc3c2-c2c(CP(c3cccc(S(=O)(=O)[O-])c3)c3cccc(S(=O)(=O)[O-])c3)ccc3c(S(=O)(=O)[O-])cccc23)c2cccc(S(=O)(=O)[O-])c2)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of hexasodium;6-[bis(3-sulfonatophenyl)phosphanylmethyl]-5-[2-[bis(3-sulfonatophenyl)phosphanylmethyl]-6-sulfonatonaphthalen-1-yl]naphthalene-1-sulfonate?
The InChIKey is OKNZWPRTLZFBGI-UHFFFAOYSA-H. The full InChI is InChI=1S/C46H36O18P2S6.6Na/c47-67(48,49)36-10-1-6-32(23-36)65(33-7-2-11-37(24-33)68(50,51)52)27-30-17-16-29-22-40(71(59,60)61)19-21-41(29)45(30)46-31(18-20-42-43(46)14-5-15-44(42)72(62,63)64)28-66(34-8-3-12-38(25-34)69(53,54)55)35-9-4-13-39(26-35)70(56,57)58;;;;;;/h1-26H,27-28H2,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64);;;;;;/q;6*+1/p-6.
What are the key properties of hexasodium;6-[bis(3-sulfonatophenyl)phosphanylmethyl]-5-[2-[bis(3-sulfonatophenyl)phosphanylmethyl]-6-sulfonatonaphthalen-1-yl]naphthalene-1-sulfonate?
hexasodium;6-[bis(3-sulfonatophenyl)phosphanylmethyl]-5-[2-[bis(3-sulfonatophenyl)phosphanylmethyl]-6-sulfonatonaphthalen-1-yl]naphthalene-1-sulfonate has a molecular weight of 1263.02 g/mol, XLogP of -13.63, 15 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for hexasodium;6-[bis(3-sulfonatophenyl)phosphanylmethyl]-5-[2-[bis(3-sulfonatophenyl)phosphanylmethyl]-6-sulfonatonaphthalen-1-yl]naphthalene-1-sulfonate is sourced from PubChem (CID 139910237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).