3-[3,3,4,4,5,5-hexafluoro-2-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]-2-methylthiophene

C29H38F6O10S4 — CID 102112545

IUPAC3-[3,3,4,4,5,5-hexafluoro-2-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]-2-methylthiophene
SMILESCOCCOCCOCCS(=O)(=O)c1cc(C2=C(c3cc(S(=O)(=O)CCOCCOCCOC)sc3C)C(F)(F)C(F)(F)C2(F)F)c(C)s1
InChIInChI=1S/C29H38F6O10S4/c1-19-21(17-23(46-19)48(36,37)15-13-44-11-9-42-7-5-40-3)25-26(28(32,33)29(34,35)27(25,30)31)22-18-24(47-20(22)2)49(38,39)16-14-45-12-10-43-8-6-41-4/h17-18H,5-16H2,1-4H3
InChIKeyITSGUJFSRRQWCA-UHFFFAOYSA-N
MW788.87 g/mol
LogP5.16
Rot. Bonds22

About 3-[3,3,4,4,5,5-hexafluoro-2-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]-2-methylthiophene

3-[3,3,4,4,5,5-hexafluoro-2-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]-2-methylthiophene (PubChem CID 102112545) has the molecular formula C29H38F6O10S4 and a molecular weight of 788.87 g/mol. Its IUPAC name is 3-[3,3,4,4,5,5-hexafluoro-2-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]-2-methylthiophene.

Molecular Properties

Compound Name3-[3,3,4,4,5,5-hexafluoro-2-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]-2-methylthiophene
PubChem CID102112545
Molecular FormulaC29H38F6O10S4
Molecular Weight788.87 g/mol
Exact Mass788.13
IUPAC Name3-[3,3,4,4,5,5-hexafluoro-2-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]-2-methylthiophene
SMILESCOCCOCCOCCS(=O)(=O)c1cc(C2=C(c3cc(S(=O)(=O)CCOCCOCCOC)sc3C)C(F)(F)C(F)(F)C2(F)F)c(C)s1
InChIInChI=1S/C29H38F6O10S4/c1-19-21(17-23(46-19)48(36,37)15-13-44-11-9-42-7-5-40-3)25-26(28(32,33)29(34,35)27(25,30)31)22-18-24(47-20(22)2)49(38,39)16-14-45-12-10-43-8-6-41-4/h17-18H,5-16H2,1-4H3
InChIKeyITSGUJFSRRQWCA-UHFFFAOYSA-N
XLogP5.16
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.87
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 3-[3,3,4,4,5,5-hexafluoro-2-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]-2-methylthiophene with MolForge

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Related Compounds

2-[2-[2-[2-[2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 88869321
3-[3,3,4,4,5,5-hexafluoro-2-[5-[4-[(2R)-1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-yl]oxyphenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-[4-[(2R)-1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-yl]oxyphenyl]-2-methylthiophene
CID 102508064
2-[2-[2-[4-[4-[2-[5-[4-[2-[2-(carboxymethoxy)ethoxy]ethoxy]phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]ethoxy]ethoxy]acetic acid;methyl 2-[2-[2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[4-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]ethoxy]phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]ethoxy]ethoxy]acetate
CID 158101427
1-fluoro-4-[2-(2-methoxyethoxy)ethylsulfonyl]benzene
CID 64716694
4-[2-(2-methoxyethoxy)ethylsulfonyl]-2-methylaniline
CID 81182090
4-[2-(2-methoxyethoxy)ethylsulfamoyl]-5-methylthiophene-2-carboxylic acid
CID 63329093
4-[1-(2-methoxyethoxymethoxy)ethyl]-5-methylthiophene-2-sulfonothioamide
CID 131716394
4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-hydroxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenol;2-[2-[2-[2-[(2R)-2-hydroxy-2-methoxyethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;methyl 2-[2-[2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[4-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]ethoxy]phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]ethoxy]ethoxy]acetate
CID 160819223
2-methoxyethyl 5-methyl-4-sulfamoylthiophene-2-carboxylate
CID 112689917
2-(2-methoxyethoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)ethanesulfonamide
CID 110676125
2-[2-(3-methoxypropoxy)ethylsulfonyl]-1,3-benzothiazol-6-amine
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CID 5257331

Frequently Asked Questions

What is the IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]-2-methylthiophene?
The IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]-2-methylthiophene (CID 102112545) is 3-[3,3,4,4,5,5-hexafluoro-2-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]-2-methylthiophene.
What is the SMILES notation for 3-[3,3,4,4,5,5-hexafluoro-2-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]-2-methylthiophene?
The canonical SMILES for 3-[3,3,4,4,5,5-hexafluoro-2-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]-2-methylthiophene is COCCOCCOCCS(=O)(=O)c1cc(C2=C(c3cc(S(=O)(=O)CCOCCOCCOC)sc3C)C(F)(F)C(F)(F)C2(F)F)c(C)s1.
What is the InChIKey of 3-[3,3,4,4,5,5-hexafluoro-2-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]-2-methylthiophene?
The InChIKey is ITSGUJFSRRQWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F6O10S4/c1-19-21(17-23(46-19)48(36,37)15-13-44-11-9-42-7-5-40-3)25-26(28(32,33)29(34,35)27(25,30)31)22-18-24(47-20(22)2)49(38,39)16-14-45-12-10-43-8-6-41-4/h17-18H,5-16H2,1-4H3.
What are the key properties of 3-[3,3,4,4,5,5-hexafluoro-2-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]-2-methylthiophene?
3-[3,3,4,4,5,5-hexafluoro-2-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]-2-methylthiophene has a molecular weight of 788.87 g/mol, XLogP of 5.16, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3,4,4,5,5-hexafluoro-2-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]-2-methylthiophene is sourced from PubChem (CID 102112545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).