sodium;bis[4-[4-(1-ethoxyethoxy)phenoxy]phenyl]-phenylsulfanium;bis(4-fluorophenyl)-phenylsulfanium;bis[4-(4-hydroxyphenoxy)phenyl]-phenylsulfanium;4-(1-ethoxyethoxy)phenol;hydride;trichloride;hydrochloride

C96H91Cl4F2NaO13S3 — CID 163750616

IUPACsodium;bis[4-[4-(1-ethoxyethoxy)phenoxy]phenyl]-phenylsulfanium;bis(4-fluorophenyl)-phenylsulfanium;bis[4-(4-hydroxyphenoxy)phenyl]-phenylsulfanium;4-(1-ethoxyethoxy)phenol;hydride;trichloride;hydrochloride
SMILESCCOC(C)Oc1ccc(O)cc1.CCOC(C)Oc1ccc(Oc2ccc([S+](c3ccccc3)c3ccc(Oc4ccc(OC(C)OCC)cc4)cc3)cc2)cc1.Cl.Fc1ccc([S+](c2ccccc2)c2ccc(F)cc2)cc1.Oc1ccc(Oc2ccc([S+](c3ccccc3)c3ccc(Oc4ccc(O)cc4)cc3)cc2)cc1.[Cl-].[Cl-].[Cl-].[H-].[Na+]
InChIInChI=1S/C38H39O6S.C30H22O4S.C18H13F2S.C10H14O3.4ClH.Na.H/c1-5-39-28(3)41-30-12-16-32(17-13-30)43-34-20-24-37(25-21-34)45(36-10-8-7-9-11-36)38-26-22-35(23-27-38)44-33-18-14-31(15-19-33)42-29(4)40-6-2;31-22-6-10-24(11-7-22)33-26-14-18-29(19-15-26)35(28-4-2-1-3-5-28)30-20-16-27(17-21-30)34-25-12-8-23(32)9-13-25;19-14-6-10-17(11-7-14)21(16-4-2-1-3-5-16)18-12-8-15(20)9-13-18;1-3-12-8(2)13-10-6-4-9(11)5-7-10;;;;;;/h7-29H,5-6H2,1-4H3;1-21H,(H-,31,32);1-13H;4-8,11H,3H2,1-2H3;4*1H;;/q+1;;+1;;;;;;+1;-1/p-2
InChIKeySOWOHVBFOBMYRD-UHFFFAOYSA-L
MW1751.77 g/mol
LogP13.43
Rot. Bonds29

About sodium;bis[4-[4-(1-ethoxyethoxy)phenoxy]phenyl]-phenylsulfanium;bis(4-fluorophenyl)-phenylsulfanium;bis[4-(4-hydroxyphenoxy)phenyl]-phenylsulfanium;4-(1-ethoxyethoxy)phenol;hydride;trichloride;hydrochloride

sodium;bis[4-[4-(1-ethoxyethoxy)phenoxy]phenyl]-phenylsulfanium;bis(4-fluorophenyl)-phenylsulfanium;bis[4-(4-hydroxyphenoxy)phenyl]-phenylsulfanium;4-(1-ethoxyethoxy)phenol;hydride;trichloride;hydrochloride (PubChem CID 163750616) has the molecular formula C96H91Cl4F2NaO13S3 and a molecular weight of 1751.77 g/mol. Its IUPAC name is sodium;bis[4-[4-(1-ethoxyethoxy)phenoxy]phenyl]-phenylsulfanium;bis(4-fluorophenyl)-phenylsulfanium;bis[4-(4-hydroxyphenoxy)phenyl]-phenylsulfanium;4-(1-ethoxyethoxy)phenol;hydride;trichloride;hydrochloride.

Molecular Properties

Compound Namesodium;bis[4-[4-(1-ethoxyethoxy)phenoxy]phenyl]-phenylsulfanium;bis(4-fluorophenyl)-phenylsulfanium;bis[4-(4-hydroxyphenoxy)phenyl]-phenylsulfanium;4-(1-ethoxyethoxy)phenol;hydride;trichloride;hydrochloride
PubChem CID163750616
Molecular FormulaC96H91Cl4F2NaO13S3
Molecular Weight1751.77 g/mol
Exact Mass1748.42
IUPAC Namesodium;bis[4-[4-(1-ethoxyethoxy)phenoxy]phenyl]-phenylsulfanium;bis(4-fluorophenyl)-phenylsulfanium;bis[4-(4-hydroxyphenoxy)phenyl]-phenylsulfanium;4-(1-ethoxyethoxy)phenol;hydride;trichloride;hydrochloride
SMILESCCOC(C)Oc1ccc(O)cc1.CCOC(C)Oc1ccc(Oc2ccc([S+](c3ccccc3)c3ccc(Oc4ccc(OC(C)OCC)cc4)cc3)cc2)cc1.Cl.Fc1ccc([S+](c2ccccc2)c2ccc(F)cc2)cc1.Oc1ccc(Oc2ccc([S+](c3ccccc3)c3ccc(Oc4ccc(O)cc4)cc3)cc2)cc1.[Cl-].[Cl-].[Cl-].[H-].[Na+]
InChIInChI=1S/C38H39O6S.C30H22O4S.C18H13F2S.C10H14O3.4ClH.Na.H/c1-5-39-28(3)41-30-12-16-32(17-13-30)43-34-20-24-37(25-21-34)45(36-10-8-7-9-11-36)38-26-22-35(23-27-38)44-33-18-14-31(15-19-33)42-29(4)40-6-2;31-22-6-10-24(11-7-22)33-26-14-18-29(19-15-26)35(28-4-2-1-3-5-28)30-20-16-27(17-21-30)34-25-12-8-23(32)9-13-25;19-14-6-10-17(11-7-14)21(16-4-2-1-3-5-16)18-12-8-15(20)9-13-18;1-3-12-8(2)13-10-6-4-9(11)5-7-10;;;;;;/h7-29H,5-6H2,1-4H3;1-21H,(H-,31,32);1-13H;4-8,11H,3H2,1-2H3;4*1H;;/q+1;;+1;;;;;;+1;-1/p-2
InChIKeySOWOHVBFOBMYRD-UHFFFAOYSA-L
XLogP13.43
TPSA152.99 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001751.77
LogP ≤ 513.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze sodium;bis[4-[4-(1-ethoxyethoxy)phenoxy]phenyl]-phenylsulfanium;bis(4-fluorophenyl)-phenylsulfanium;bis[4-(4-hydroxyphenoxy)phenyl]-phenylsulfanium;4-(1-ethoxyethoxy)phenol;hydride;trichloride;hydrochloride with MolForge

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Related Compounds

bis[4-(1-ethoxyethoxy)phenyl]-phenylsulfanium
CID 18945784
4-fluorobenzenesulfonate;tris[4-(1-ethoxyethoxy)phenyl]sulfanium
CID 18945711
ethane;1-ethoxyethoxybenzene;phenol;propane
CID 162122955
4-[[4-(1-ethoxyethoxy)phenyl]methyl]phenol
CID 23546598
tris[4-(1-phenoxyethoxy)phenyl]sulfanium
CID 139829592
1,4-bis(1-ethoxyethoxy)benzene
CID 10934047
benzene;ethane;1-ethoxyethoxybenzene;1-ethoxy-1-methoxyethane;1-methoxyethoxybenzene;phenol;propane
CID 163693929
4-fluorobenzenesulfonate;tris[3-(1-ethoxyethoxy)phenyl]sulfanium
CID 18945688
2,8-bis[4-(1-ethoxyethoxy)phenoxy]-5-phenyldibenzothiophen-5-ium
CID 163489194
bis[4-(4-hydroxyphenoxy)phenyl]-(4-methylphenyl)sulfanium
CID 162474039
benzene-1,4-diol;ethenoxyethane;4-(1-ethoxyethoxy)phenol;pyridin-1-ium;1,4-xylene
CID 157268082
bis(4-hydroxyphenyl)-phenylsulfanium hexafluorophosphate
CID 23132993

Frequently Asked Questions

What is the IUPAC name of sodium;bis[4-[4-(1-ethoxyethoxy)phenoxy]phenyl]-phenylsulfanium;bis(4-fluorophenyl)-phenylsulfanium;bis[4-(4-hydroxyphenoxy)phenyl]-phenylsulfanium;4-(1-ethoxyethoxy)phenol;hydride;trichloride;hydrochloride?
The IUPAC name of sodium;bis[4-[4-(1-ethoxyethoxy)phenoxy]phenyl]-phenylsulfanium;bis(4-fluorophenyl)-phenylsulfanium;bis[4-(4-hydroxyphenoxy)phenyl]-phenylsulfanium;4-(1-ethoxyethoxy)phenol;hydride;trichloride;hydrochloride (CID 163750616) is sodium;bis[4-[4-(1-ethoxyethoxy)phenoxy]phenyl]-phenylsulfanium;bis(4-fluorophenyl)-phenylsulfanium;bis[4-(4-hydroxyphenoxy)phenyl]-phenylsulfanium;4-(1-ethoxyethoxy)phenol;hydride;trichloride;hydrochloride.
What is the SMILES notation for sodium;bis[4-[4-(1-ethoxyethoxy)phenoxy]phenyl]-phenylsulfanium;bis(4-fluorophenyl)-phenylsulfanium;bis[4-(4-hydroxyphenoxy)phenyl]-phenylsulfanium;4-(1-ethoxyethoxy)phenol;hydride;trichloride;hydrochloride?
The canonical SMILES for sodium;bis[4-[4-(1-ethoxyethoxy)phenoxy]phenyl]-phenylsulfanium;bis(4-fluorophenyl)-phenylsulfanium;bis[4-(4-hydroxyphenoxy)phenyl]-phenylsulfanium;4-(1-ethoxyethoxy)phenol;hydride;trichloride;hydrochloride is CCOC(C)Oc1ccc(O)cc1.CCOC(C)Oc1ccc(Oc2ccc([S+](c3ccccc3)c3ccc(Oc4ccc(OC(C)OCC)cc4)cc3)cc2)cc1.Cl.Fc1ccc([S+](c2ccccc2)c2ccc(F)cc2)cc1.Oc1ccc(Oc2ccc([S+](c3ccccc3)c3ccc(Oc4ccc(O)cc4)cc3)cc2)cc1.[Cl-].[Cl-].[Cl-].[H-].[Na+].
What is the InChIKey of sodium;bis[4-[4-(1-ethoxyethoxy)phenoxy]phenyl]-phenylsulfanium;bis(4-fluorophenyl)-phenylsulfanium;bis[4-(4-hydroxyphenoxy)phenyl]-phenylsulfanium;4-(1-ethoxyethoxy)phenol;hydride;trichloride;hydrochloride?
The InChIKey is SOWOHVBFOBMYRD-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H39O6S.C30H22O4S.C18H13F2S.C10H14O3.4ClH.Na.H/c1-5-39-28(3)41-30-12-16-32(17-13-30)43-34-20-24-37(25-21-34)45(36-10-8-7-9-11-36)38-26-22-35(23-27-38)44-33-18-14-31(15-19-33)42-29(4)40-6-2;31-22-6-10-24(11-7-22)33-26-14-18-29(19-15-26)35(28-4-2-1-3-5-28)30-20-16-27(17-21-30)34-25-12-8-23(32)9-13-25;19-14-6-10-17(11-7-14)21(16-4-2-1-3-5-16)18-12-8-15(20)9-13-18;1-3-12-8(2)13-10-6-4-9(11)5-7-10;;;;;;/h7-29H,5-6H2,1-4H3;1-21H,(H-,31,32);1-13H;4-8,11H,3H2,1-2H3;4*1H;;/q+1;;+1;;;;;;+1;-1/p-2.
What are the key properties of sodium;bis[4-[4-(1-ethoxyethoxy)phenoxy]phenyl]-phenylsulfanium;bis(4-fluorophenyl)-phenylsulfanium;bis[4-(4-hydroxyphenoxy)phenyl]-phenylsulfanium;4-(1-ethoxyethoxy)phenol;hydride;trichloride;hydrochloride?
sodium;bis[4-[4-(1-ethoxyethoxy)phenoxy]phenyl]-phenylsulfanium;bis(4-fluorophenyl)-phenylsulfanium;bis[4-(4-hydroxyphenoxy)phenyl]-phenylsulfanium;4-(1-ethoxyethoxy)phenol;hydride;trichloride;hydrochloride has a molecular weight of 1751.77 g/mol, XLogP of 13.43, 29 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bis[4-[4-(1-ethoxyethoxy)phenoxy]phenyl]-phenylsulfanium;bis(4-fluorophenyl)-phenylsulfanium;bis[4-(4-hydroxyphenoxy)phenyl]-phenylsulfanium;4-(1-ethoxyethoxy)phenol;hydride;trichloride;hydrochloride is sourced from PubChem (CID 163750616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).