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

C23H28ClF4NaO6S2Si — CID 153455938

IUPACsodium 3-[4-[1-chloro-3-[4-(2-trimethoxysilylethyl)phenyl]propyl]-2,3,5,6-tetrafluorophenyl]sulfanylpropane-1-sulfonate
SMILESCO[Si](CCc1ccc(CCC(Cl)c2c(F)c(F)c(SCCCS(=O)(=O)[O-])c(F)c2F)cc1)(OC)OC.[Na+]
InChIInChI=1S/C23H29ClF4O6S2Si.Na/c1-32-37(33-2,34-3)14-11-16-7-5-15(6-8-16)9-10-17(24)18-19(25)21(27)23(22(28)20(18)26)35-12-4-13-36(29,30)31;/h5-8,17H,4,9-14H2,1-3H3,(H,29,30,31);/q;+1/p-1
InChIKeyNZRLKIPRMPFDRK-UHFFFAOYSA-M
MW627.13 g/mol
LogP2.61
Rot. Bonds15

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

sodium 3-[4-[1-chloro-3-[4-(2-trimethoxysilylethyl)phenyl]propyl]-2,3,5,6-tetrafluorophenyl]sulfanylpropane-1-sulfonate (PubChem CID 153455938) has the molecular formula C23H28ClF4NaO6S2Si and a molecular weight of 627.13 g/mol. Its IUPAC name is sodium 3-[4-[1-chloro-3-[4-(2-trimethoxysilylethyl)phenyl]propyl]-2,3,5,6-tetrafluorophenyl]sulfanylpropane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[4-[1-chloro-3-[4-(2-trimethoxysilylethyl)phenyl]propyl]-2,3,5,6-tetrafluorophenyl]sulfanylpropane-1-sulfonate
PubChem CID153455938
Molecular FormulaC23H28ClF4NaO6S2Si
Molecular Weight627.13 g/mol
Exact Mass626.06
IUPAC Namesodium 3-[4-[1-chloro-3-[4-(2-trimethoxysilylethyl)phenyl]propyl]-2,3,5,6-tetrafluorophenyl]sulfanylpropane-1-sulfonate
SMILESCO[Si](CCc1ccc(CCC(Cl)c2c(F)c(F)c(SCCCS(=O)(=O)[O-])c(F)c2F)cc1)(OC)OC.[Na+]
InChIInChI=1S/C23H29ClF4O6S2Si.Na/c1-32-37(33-2,34-3)14-11-16-7-5-15(6-8-16)9-10-17(24)18-19(25)21(27)23(22(28)20(18)26)35-12-4-13-36(29,30)31;/h5-8,17H,4,9-14H2,1-3H3,(H,29,30,31);/q;+1/p-1
InChIKeyNZRLKIPRMPFDRK-UHFFFAOYSA-M
XLogP2.61
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.13
LogP ≤ 52.61
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-3-[4-(2-trimethoxysilylethyl)phenyl]propyl]-2,3,5,6-tetrafluorophenyl]sulfanylpropane-1-sulfonate?
The IUPAC name of sodium 3-[4-[1-chloro-3-[4-(2-trimethoxysilylethyl)phenyl]propyl]-2,3,5,6-tetrafluorophenyl]sulfanylpropane-1-sulfonate (CID 153455938) is sodium 3-[4-[1-chloro-3-[4-(2-trimethoxysilylethyl)phenyl]propyl]-2,3,5,6-tetrafluorophenyl]sulfanylpropane-1-sulfonate.
What is the SMILES notation for sodium 3-[4-[1-chloro-3-[4-(2-trimethoxysilylethyl)phenyl]propyl]-2,3,5,6-tetrafluorophenyl]sulfanylpropane-1-sulfonate?
The canonical SMILES for sodium 3-[4-[1-chloro-3-[4-(2-trimethoxysilylethyl)phenyl]propyl]-2,3,5,6-tetrafluorophenyl]sulfanylpropane-1-sulfonate is CO[Si](CCc1ccc(CCC(Cl)c2c(F)c(F)c(SCCCS(=O)(=O)[O-])c(F)c2F)cc1)(OC)OC.[Na+].
What is the InChIKey of sodium 3-[4-[1-chloro-3-[4-(2-trimethoxysilylethyl)phenyl]propyl]-2,3,5,6-tetrafluorophenyl]sulfanylpropane-1-sulfonate?
The InChIKey is NZRLKIPRMPFDRK-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H29ClF4O6S2Si.Na/c1-32-37(33-2,34-3)14-11-16-7-5-15(6-8-16)9-10-17(24)18-19(25)21(27)23(22(28)20(18)26)35-12-4-13-36(29,30)31;/h5-8,17H,4,9-14H2,1-3H3,(H,29,30,31);/q;+1/p-1.
What are the key properties of sodium 3-[4-[1-chloro-3-[4-(2-trimethoxysilylethyl)phenyl]propyl]-2,3,5,6-tetrafluorophenyl]sulfanylpropane-1-sulfonate?
sodium 3-[4-[1-chloro-3-[4-(2-trimethoxysilylethyl)phenyl]propyl]-2,3,5,6-tetrafluorophenyl]sulfanylpropane-1-sulfonate has a molecular weight of 627.13 g/mol, XLogP of 2.61, 15 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-3-[4-(2-trimethoxysilylethyl)phenyl]propyl]-2,3,5,6-tetrafluorophenyl]sulfanylpropane-1-sulfonate is sourced from PubChem (CID 153455938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).