sodium 3-[4-[1-chloro-5-[4-(2-trimethoxysilylethyl)phenyl]-1-(4-tritiophenyl)pentan-3-yl]-2,3,5,6-tetrafluorophenyl]sulfanylpropane-1-sulfonate

C31H36ClF4NaO6S2Si — CID 153455944

IUPACsodium 3-[4-[1-chloro-5-[4-(2-trimethoxysilylethyl)phenyl]-1-(4-tritiophenyl)pentan-3-yl]-2,3,5,6-tetrafluorophenyl]sulfanylpropane-1-sulfonate
SMILES[3H]c1ccc(C(Cl)CC(CCc2ccc(CC[Si](OC)(OC)OC)cc2)c2c(F)c(F)c(SCCCS(=O)(=O)[O-])c(F)c2F)cc1.[Na+]
InChIInChI=1S/C31H37ClF4O6S2Si.Na/c1-40-45(41-2,42-3)19-16-22-12-10-21(11-13-22)14-15-24(20-25(32)23-8-5-4-6-9-23)26-27(33)29(35)31(30(36)28(26)34)43-17-7-18-44(37,38)39;/h4-6,8-13,24-25H,7,14-20H2,1-3H3,(H,37,38,39);/q;+1/p-1/i4T;
InChIKeyWEXBIYKGHQBGOT-BRGIFKCHSA-M
MW733.29 g/mol
LogP4.78
Rot. Bonds18

About sodium 3-[4-[1-chloro-5-[4-(2-trimethoxysilylethyl)phenyl]-1-(4-tritiophenyl)pentan-3-yl]-2,3,5,6-tetrafluorophenyl]sulfanylpropane-1-sulfonate

sodium 3-[4-[1-chloro-5-[4-(2-trimethoxysilylethyl)phenyl]-1-(4-tritiophenyl)pentan-3-yl]-2,3,5,6-tetrafluorophenyl]sulfanylpropane-1-sulfonate (PubChem CID 153455944) has the molecular formula C31H36ClF4NaO6S2Si and a molecular weight of 733.29 g/mol. Its IUPAC name is sodium 3-[4-[1-chloro-5-[4-(2-trimethoxysilylethyl)phenyl]-1-(4-tritiophenyl)pentan-3-yl]-2,3,5,6-tetrafluorophenyl]sulfanylpropane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[4-[1-chloro-5-[4-(2-trimethoxysilylethyl)phenyl]-1-(4-tritiophenyl)pentan-3-yl]-2,3,5,6-tetrafluorophenyl]sulfanylpropane-1-sulfonate
PubChem CID153455944
Molecular FormulaC31H36ClF4NaO6S2Si
Molecular Weight733.29 g/mol
Exact Mass732.13
IUPAC Namesodium 3-[4-[1-chloro-5-[4-(2-trimethoxysilylethyl)phenyl]-1-(4-tritiophenyl)pentan-3-yl]-2,3,5,6-tetrafluorophenyl]sulfanylpropane-1-sulfonate
SMILES[3H]c1ccc(C(Cl)CC(CCc2ccc(CC[Si](OC)(OC)OC)cc2)c2c(F)c(F)c(SCCCS(=O)(=O)[O-])c(F)c2F)cc1.[Na+]
InChIInChI=1S/C31H37ClF4O6S2Si.Na/c1-40-45(41-2,42-3)19-16-22-12-10-21(11-13-22)14-15-24(20-25(32)23-8-5-4-6-9-23)26-27(33)29(35)31(30(36)28(26)34)43-17-7-18-44(37,38)39;/h4-6,8-13,24-25H,7,14-20H2,1-3H3,(H,37,38,39);/q;+1/p-1/i4T;
InChIKeyWEXBIYKGHQBGOT-BRGIFKCHSA-M
XLogP4.78
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500733.29
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[4-[1-chloro-5-[4-(2-trimethoxysilylethyl)phenyl]-1-(4-tritiophenyl)pentan-3-yl]-2,3,5,6-tetrafluorophenyl]sulfanylpropane-1-sulfonate?
The IUPAC name of sodium 3-[4-[1-chloro-5-[4-(2-trimethoxysilylethyl)phenyl]-1-(4-tritiophenyl)pentan-3-yl]-2,3,5,6-tetrafluorophenyl]sulfanylpropane-1-sulfonate (CID 153455944) is sodium 3-[4-[1-chloro-5-[4-(2-trimethoxysilylethyl)phenyl]-1-(4-tritiophenyl)pentan-3-yl]-2,3,5,6-tetrafluorophenyl]sulfanylpropane-1-sulfonate.
What is the SMILES notation for sodium 3-[4-[1-chloro-5-[4-(2-trimethoxysilylethyl)phenyl]-1-(4-tritiophenyl)pentan-3-yl]-2,3,5,6-tetrafluorophenyl]sulfanylpropane-1-sulfonate?
The canonical SMILES for sodium 3-[4-[1-chloro-5-[4-(2-trimethoxysilylethyl)phenyl]-1-(4-tritiophenyl)pentan-3-yl]-2,3,5,6-tetrafluorophenyl]sulfanylpropane-1-sulfonate is [3H]c1ccc(C(Cl)CC(CCc2ccc(CC[Si](OC)(OC)OC)cc2)c2c(F)c(F)c(SCCCS(=O)(=O)[O-])c(F)c2F)cc1.[Na+].
What is the InChIKey of sodium 3-[4-[1-chloro-5-[4-(2-trimethoxysilylethyl)phenyl]-1-(4-tritiophenyl)pentan-3-yl]-2,3,5,6-tetrafluorophenyl]sulfanylpropane-1-sulfonate?
The InChIKey is WEXBIYKGHQBGOT-BRGIFKCHSA-M. The full InChI is InChI=1S/C31H37ClF4O6S2Si.Na/c1-40-45(41-2,42-3)19-16-22-12-10-21(11-13-22)14-15-24(20-25(32)23-8-5-4-6-9-23)26-27(33)29(35)31(30(36)28(26)34)43-17-7-18-44(37,38)39;/h4-6,8-13,24-25H,7,14-20H2,1-3H3,(H,37,38,39);/q;+1/p-1/i4T;.
What are the key properties of sodium 3-[4-[1-chloro-5-[4-(2-trimethoxysilylethyl)phenyl]-1-(4-tritiophenyl)pentan-3-yl]-2,3,5,6-tetrafluorophenyl]sulfanylpropane-1-sulfonate?
sodium 3-[4-[1-chloro-5-[4-(2-trimethoxysilylethyl)phenyl]-1-(4-tritiophenyl)pentan-3-yl]-2,3,5,6-tetrafluorophenyl]sulfanylpropane-1-sulfonate has a molecular weight of 733.29 g/mol, XLogP of 4.78, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[4-[1-chloro-5-[4-(2-trimethoxysilylethyl)phenyl]-1-(4-tritiophenyl)pentan-3-yl]-2,3,5,6-tetrafluorophenyl]sulfanylpropane-1-sulfonate is sourced from PubChem (CID 153455944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).