sodium;6,8-bis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]octanoic acid;6,8-bis[[4-[(E)-2-phenylethenyl]phenyl]methylsulfanyl]octanoate;6-(carboxymethylsulfanyl)-8-tritylsulfanyloctanoic acid;6-ethylsulfanyl-8-tritylsulfanyloctanoic acid;6-methylsulfanyl-8-tritylsulfanyloctanoic acid

C146H155F10NaO12S10 — CID 161023795

IUPACsodium;6,8-bis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]octanoic acid;6,8-bis[[4-[(E)-2-phenylethenyl]phenyl]methylsulfanyl]octanoate;6-(carboxymethylsulfanyl)-8-tritylsulfanyloctanoic acid;6-ethylsulfanyl-8-tritylsulfanyloctanoic acid;6-methylsulfanyl-8-tritylsulfanyloctanoic acid
SMILESCCSC(CCCCC(=O)O)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1.CSC(CCCCC(=O)O)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(O)CCCCC(CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)SCC(=O)O.O=C(O)CCCCC(CCSCc1c(F)c(F)c(F)c(F)c1F)SCc1c(F)c(F)c(F)c(F)c1F.O=C([O-])CCCCC(CCSCc1ccc(/C=C/c2ccccc2)cc1)SCc1ccc(/C=C/c2ccccc2)cc1.[Na+]
InChIInChI=1S/C38H40O2S2.C29H32O4S2.C29H34O2S2.C28H32O2S2.C22H18F10O2S2.Na/c39-38(40)14-8-7-13-37(42-30-36-25-21-34(22-26-36)18-16-32-11-5-2-6-12-32)27-28-41-29-35-23-19-33(20-24-35)17-15-31-9-3-1-4-10-31;30-27(31)19-11-10-18-26(34-22-28(32)33)20-21-35-29(23-12-4-1-5-13-23,24-14-6-2-7-15-24)25-16-8-3-9-17-25;1-2-32-27(20-12-13-21-28(30)31)22-23-33-29(24-14-6-3-7-15-24,25-16-8-4-9-17-25)26-18-10-5-11-19-26;1-31-26(19-11-12-20-27(29)30)21-22-32-28(23-13-5-2-6-14-23,24-15-7-3-8-16-24)25-17-9-4-10-18-25;23-13-10(14(24)18(28)21(31)17(13)27)7-35-6-5-9(3-1-2-4-12(33)34)36-8-11-15(25)19(29)22(32)20(30)16(11)26;/h1-6,9-12,15-26,37H,7-8,13-14,27-30H2,(H,39,40);1-9,12-17,26H,10-11,18-22H2,(H,30,31)(H,32,33);3-11,14-19,27H,2,12-13,20-23H2,1H3,(H,30,31);2-10,13-18,26H,11-12,19-22H2,1H3,(H,29,30);9H,1-8H2,(H,33,34);/q;;;;;+1/p-1/b17-15+,18-16+;;;;;
InChIKeyTYSJXGJPFLPXLL-XGPIDDFHSA-M
MW2635.47 g/mol
LogP36.19
Rot. Bonds72

About sodium;6,8-bis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]octanoic acid;6,8-bis[[4-[(E)-2-phenylethenyl]phenyl]methylsulfanyl]octanoate;6-(carboxymethylsulfanyl)-8-tritylsulfanyloctanoic acid;6-ethylsulfanyl-8-tritylsulfanyloctanoic acid;6-methylsulfanyl-8-tritylsulfanyloctanoic acid

sodium;6,8-bis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]octanoic acid;6,8-bis[[4-[(E)-2-phenylethenyl]phenyl]methylsulfanyl]octanoate;6-(carboxymethylsulfanyl)-8-tritylsulfanyloctanoic acid;6-ethylsulfanyl-8-tritylsulfanyloctanoic acid;6-methylsulfanyl-8-tritylsulfanyloctanoic acid (PubChem CID 161023795) has the molecular formula C146H155F10NaO12S10 and a molecular weight of 2635.47 g/mol. Its IUPAC name is sodium;6,8-bis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]octanoic acid;6,8-bis[[4-[(E)-2-phenylethenyl]phenyl]methylsulfanyl]octanoate;6-(carboxymethylsulfanyl)-8-tritylsulfanyloctanoic acid;6-ethylsulfanyl-8-tritylsulfanyloctanoic acid;6-methylsulfanyl-8-tritylsulfanyloctanoic acid.

Molecular Properties

Compound Namesodium;6,8-bis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]octanoic acid;6,8-bis[[4-[(E)-2-phenylethenyl]phenyl]methylsulfanyl]octanoate;6-(carboxymethylsulfanyl)-8-tritylsulfanyloctanoic acid;6-ethylsulfanyl-8-tritylsulfanyloctanoic acid;6-methylsulfanyl-8-tritylsulfanyloctanoic acid
PubChem CID161023795
Molecular FormulaC146H155F10NaO12S10
Molecular Weight2635.47 g/mol
Exact Mass2632.85
IUPAC Namesodium;6,8-bis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]octanoic acid;6,8-bis[[4-[(E)-2-phenylethenyl]phenyl]methylsulfanyl]octanoate;6-(carboxymethylsulfanyl)-8-tritylsulfanyloctanoic acid;6-ethylsulfanyl-8-tritylsulfanyloctanoic acid;6-methylsulfanyl-8-tritylsulfanyloctanoic acid
SMILESCCSC(CCCCC(=O)O)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1.CSC(CCCCC(=O)O)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(O)CCCCC(CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)SCC(=O)O.O=C(O)CCCCC(CCSCc1c(F)c(F)c(F)c(F)c1F)SCc1c(F)c(F)c(F)c(F)c1F.O=C([O-])CCCCC(CCSCc1ccc(/C=C/c2ccccc2)cc1)SCc1ccc(/C=C/c2ccccc2)cc1.[Na+]
InChIInChI=1S/C38H40O2S2.C29H32O4S2.C29H34O2S2.C28H32O2S2.C22H18F10O2S2.Na/c39-38(40)14-8-7-13-37(42-30-36-25-21-34(22-26-36)18-16-32-11-5-2-6-12-32)27-28-41-29-35-23-19-33(20-24-35)17-15-31-9-3-1-4-10-31;30-27(31)19-11-10-18-26(34-22-28(32)33)20-21-35-29(23-12-4-1-5-13-23,24-14-6-2-7-15-24)25-16-8-3-9-17-25;1-2-32-27(20-12-13-21-28(30)31)22-23-33-29(24-14-6-3-7-15-24,25-16-8-4-9-17-25)26-18-10-5-11-19-26;1-31-26(19-11-12-20-27(29)30)21-22-32-28(23-13-5-2-6-14-23,24-15-7-3-8-16-24)25-17-9-4-10-18-25;23-13-10(14(24)18(28)21(31)17(13)27)7-35-6-5-9(3-1-2-4-12(33)34)36-8-11-15(25)19(29)22(32)20(30)16(11)26;/h1-6,9-12,15-26,37H,7-8,13-14,27-30H2,(H,39,40);1-9,12-17,26H,10-11,18-22H2,(H,30,31)(H,32,33);3-11,14-19,27H,2,12-13,20-23H2,1H3,(H,30,31);2-10,13-18,26H,11-12,19-22H2,1H3,(H,29,30);9H,1-8H2,(H,33,34);/q;;;;;+1/p-1/b17-15+,18-16+;;;;;
InChIKeyTYSJXGJPFLPXLL-XGPIDDFHSA-M
XLogP36.19
TPSA226.63 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds72
Heavy Atoms179
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002635.47
LogP ≤ 536.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze sodium;6,8-bis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]octanoic acid;6,8-bis[[4-[(E)-2-phenylethenyl]phenyl]methylsulfanyl]octanoate;6-(carboxymethylsulfanyl)-8-tritylsulfanyloctanoic acid;6-ethylsulfanyl-8-tritylsulfanyloctanoic acid;6-methylsulfanyl-8-tritylsulfanyloctanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium;6,8-bis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]octanoic acid;6,8-bis[[4-[(E)-2-phenylethenyl]phenyl]methylsulfanyl]octanoate;6-(carboxymethylsulfanyl)-8-tritylsulfanyloctanoic acid;6-ethylsulfanyl-8-tritylsulfanyloctanoic acid;6-methylsulfanyl-8-tritylsulfanyloctanoic acid?
The IUPAC name of sodium;6,8-bis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]octanoic acid;6,8-bis[[4-[(E)-2-phenylethenyl]phenyl]methylsulfanyl]octanoate;6-(carboxymethylsulfanyl)-8-tritylsulfanyloctanoic acid;6-ethylsulfanyl-8-tritylsulfanyloctanoic acid;6-methylsulfanyl-8-tritylsulfanyloctanoic acid (CID 161023795) is sodium;6,8-bis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]octanoic acid;6,8-bis[[4-[(E)-2-phenylethenyl]phenyl]methylsulfanyl]octanoate;6-(carboxymethylsulfanyl)-8-tritylsulfanyloctanoic acid;6-ethylsulfanyl-8-tritylsulfanyloctanoic acid;6-methylsulfanyl-8-tritylsulfanyloctanoic acid.
What is the SMILES notation for sodium;6,8-bis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]octanoic acid;6,8-bis[[4-[(E)-2-phenylethenyl]phenyl]methylsulfanyl]octanoate;6-(carboxymethylsulfanyl)-8-tritylsulfanyloctanoic acid;6-ethylsulfanyl-8-tritylsulfanyloctanoic acid;6-methylsulfanyl-8-tritylsulfanyloctanoic acid?
The canonical SMILES for sodium;6,8-bis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]octanoic acid;6,8-bis[[4-[(E)-2-phenylethenyl]phenyl]methylsulfanyl]octanoate;6-(carboxymethylsulfanyl)-8-tritylsulfanyloctanoic acid;6-ethylsulfanyl-8-tritylsulfanyloctanoic acid;6-methylsulfanyl-8-tritylsulfanyloctanoic acid is CCSC(CCCCC(=O)O)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1.CSC(CCCCC(=O)O)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(O)CCCCC(CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)SCC(=O)O.O=C(O)CCCCC(CCSCc1c(F)c(F)c(F)c(F)c1F)SCc1c(F)c(F)c(F)c(F)c1F.O=C([O-])CCCCC(CCSCc1ccc(/C=C/c2ccccc2)cc1)SCc1ccc(/C=C/c2ccccc2)cc1.[Na+].
What is the InChIKey of sodium;6,8-bis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]octanoic acid;6,8-bis[[4-[(E)-2-phenylethenyl]phenyl]methylsulfanyl]octanoate;6-(carboxymethylsulfanyl)-8-tritylsulfanyloctanoic acid;6-ethylsulfanyl-8-tritylsulfanyloctanoic acid;6-methylsulfanyl-8-tritylsulfanyloctanoic acid?
The InChIKey is TYSJXGJPFLPXLL-XGPIDDFHSA-M. The full InChI is InChI=1S/C38H40O2S2.C29H32O4S2.C29H34O2S2.C28H32O2S2.C22H18F10O2S2.Na/c39-38(40)14-8-7-13-37(42-30-36-25-21-34(22-26-36)18-16-32-11-5-2-6-12-32)27-28-41-29-35-23-19-33(20-24-35)17-15-31-9-3-1-4-10-31;30-27(31)19-11-10-18-26(34-22-28(32)33)20-21-35-29(23-12-4-1-5-13-23,24-14-6-2-7-15-24)25-16-8-3-9-17-25;1-2-32-27(20-12-13-21-28(30)31)22-23-33-29(24-14-6-3-7-15-24,25-16-8-4-9-17-25)26-18-10-5-11-19-26;1-31-26(19-11-12-20-27(29)30)21-22-32-28(23-13-5-2-6-14-23,24-15-7-3-8-16-24)25-17-9-4-10-18-25;23-13-10(14(24)18(28)21(31)17(13)27)7-35-6-5-9(3-1-2-4-12(33)34)36-8-11-15(25)19(29)22(32)20(30)16(11)26;/h1-6,9-12,15-26,37H,7-8,13-14,27-30H2,(H,39,40);1-9,12-17,26H,10-11,18-22H2,(H,30,31)(H,32,33);3-11,14-19,27H,2,12-13,20-23H2,1H3,(H,30,31);2-10,13-18,26H,11-12,19-22H2,1H3,(H,29,30);9H,1-8H2,(H,33,34);/q;;;;;+1/p-1/b17-15+,18-16+;;;;;.
What are the key properties of sodium;6,8-bis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]octanoic acid;6,8-bis[[4-[(E)-2-phenylethenyl]phenyl]methylsulfanyl]octanoate;6-(carboxymethylsulfanyl)-8-tritylsulfanyloctanoic acid;6-ethylsulfanyl-8-tritylsulfanyloctanoic acid;6-methylsulfanyl-8-tritylsulfanyloctanoic acid?
sodium;6,8-bis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]octanoic acid;6,8-bis[[4-[(E)-2-phenylethenyl]phenyl]methylsulfanyl]octanoate;6-(carboxymethylsulfanyl)-8-tritylsulfanyloctanoic acid;6-ethylsulfanyl-8-tritylsulfanyloctanoic acid;6-methylsulfanyl-8-tritylsulfanyloctanoic acid has a molecular weight of 2635.47 g/mol, XLogP of 36.19, 72 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;6,8-bis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]octanoic acid;6,8-bis[[4-[(E)-2-phenylethenyl]phenyl]methylsulfanyl]octanoate;6-(carboxymethylsulfanyl)-8-tritylsulfanyloctanoic acid;6-ethylsulfanyl-8-tritylsulfanyloctanoic acid;6-methylsulfanyl-8-tritylsulfanyloctanoic acid is sourced from PubChem (CID 161023795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).