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

C31H37ClF4O6S2Si — CID 153455945

IUPAC3-[4-[1-chloro-5-[4-(2-trimethoxysilylethyl)phenyl]-1-(4-tritiophenyl)pentan-3-yl]-2,3,5,6-tetrafluorophenyl]sulfanylpropane-1-sulfonic acid
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
InChIInChI=1S/C31H37ClF4O6S2Si/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)/i4T
InChIKeyZXJQKAMTJACXJY-IBTRZKOZSA-N
MW711.30 g/mol
LogP8.12
Rot. Bonds18

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

3-[4-[1-chloro-5-[4-(2-trimethoxysilylethyl)phenyl]-1-(4-tritiophenyl)pentan-3-yl]-2,3,5,6-tetrafluorophenyl]sulfanylpropane-1-sulfonic acid (PubChem CID 153455945) has the molecular formula C31H37ClF4O6S2Si and a molecular weight of 711.30 g/mol. Its IUPAC name is 3-[4-[1-chloro-5-[4-(2-trimethoxysilylethyl)phenyl]-1-(4-tritiophenyl)pentan-3-yl]-2,3,5,6-tetrafluorophenyl]sulfanylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-[1-chloro-5-[4-(2-trimethoxysilylethyl)phenyl]-1-(4-tritiophenyl)pentan-3-yl]-2,3,5,6-tetrafluorophenyl]sulfanylpropane-1-sulfonic acid
PubChem CID153455945
Molecular FormulaC31H37ClF4O6S2Si
Molecular Weight711.30 g/mol
Exact Mass710.15
IUPAC Name3-[4-[1-chloro-5-[4-(2-trimethoxysilylethyl)phenyl]-1-(4-tritiophenyl)pentan-3-yl]-2,3,5,6-tetrafluorophenyl]sulfanylpropane-1-sulfonic acid
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
InChIInChI=1S/C31H37ClF4O6S2Si/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)/i4T
InChIKeyZXJQKAMTJACXJY-IBTRZKOZSA-N
XLogP8.12
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.30
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-[4-[1-chloro-5-[4-(2-trimethoxysilylethyl)phenyl]-1-(4-tritiophenyl)pentan-3-yl]-2,3,5,6-tetrafluorophenyl]sulfanylpropane-1-sulfonic acid?
The IUPAC name of 3-[4-[1-chloro-5-[4-(2-trimethoxysilylethyl)phenyl]-1-(4-tritiophenyl)pentan-3-yl]-2,3,5,6-tetrafluorophenyl]sulfanylpropane-1-sulfonic acid (CID 153455945) is 3-[4-[1-chloro-5-[4-(2-trimethoxysilylethyl)phenyl]-1-(4-tritiophenyl)pentan-3-yl]-2,3,5,6-tetrafluorophenyl]sulfanylpropane-1-sulfonic acid.
What is the SMILES notation for 3-[4-[1-chloro-5-[4-(2-trimethoxysilylethyl)phenyl]-1-(4-tritiophenyl)pentan-3-yl]-2,3,5,6-tetrafluorophenyl]sulfanylpropane-1-sulfonic acid?
The canonical SMILES for 3-[4-[1-chloro-5-[4-(2-trimethoxysilylethyl)phenyl]-1-(4-tritiophenyl)pentan-3-yl]-2,3,5,6-tetrafluorophenyl]sulfanylpropane-1-sulfonic acid 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.
What is the InChIKey of 3-[4-[1-chloro-5-[4-(2-trimethoxysilylethyl)phenyl]-1-(4-tritiophenyl)pentan-3-yl]-2,3,5,6-tetrafluorophenyl]sulfanylpropane-1-sulfonic acid?
The InChIKey is ZXJQKAMTJACXJY-IBTRZKOZSA-N. The full InChI is InChI=1S/C31H37ClF4O6S2Si/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)/i4T.
What are the key properties of 3-[4-[1-chloro-5-[4-(2-trimethoxysilylethyl)phenyl]-1-(4-tritiophenyl)pentan-3-yl]-2,3,5,6-tetrafluorophenyl]sulfanylpropane-1-sulfonic acid?
3-[4-[1-chloro-5-[4-(2-trimethoxysilylethyl)phenyl]-1-(4-tritiophenyl)pentan-3-yl]-2,3,5,6-tetrafluorophenyl]sulfanylpropane-1-sulfonic acid has a molecular weight of 711.30 g/mol, XLogP of 8.12, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-chloro-5-[4-(2-trimethoxysilylethyl)phenyl]-1-(4-tritiophenyl)pentan-3-yl]-2,3,5,6-tetrafluorophenyl]sulfanylpropane-1-sulfonic acid is sourced from PubChem (CID 153455945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).