2-methylbut-3-en-2-yl 4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate

C27H31F3O5S — CID 142845803

IUPAC2-methylbut-3-en-2-yl 4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate
SMILESC=CC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cc3)cc2)CCOCC1
InChIInChI=1S/C27H31F3O5S/c1-4-25(2,3)35-24(31)26(16-18-34-19-17-26)36(32,33)23-13-11-22(12-14-23)21-9-7-20(8-10-21)6-5-15-27(28,29)30/h4,7-14H,1,5-6,15-19H2,2-3H3
InChIKeyFJIOZGPGQMCJIM-UHFFFAOYSA-N
MW524.60 g/mol
LogP6.07
Rot. Bonds9

About 2-methylbut-3-en-2-yl 4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate

2-methylbut-3-en-2-yl 4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate (PubChem CID 142845803) has the molecular formula C27H31F3O5S and a molecular weight of 524.60 g/mol. Its IUPAC name is 2-methylbut-3-en-2-yl 4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate.

Molecular Properties

Compound Name2-methylbut-3-en-2-yl 4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate
PubChem CID142845803
Molecular FormulaC27H31F3O5S
Molecular Weight524.60 g/mol
Exact Mass524.18
IUPAC Name2-methylbut-3-en-2-yl 4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate
SMILESC=CC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cc3)cc2)CCOCC1
InChIInChI=1S/C27H31F3O5S/c1-4-25(2,3)35-24(31)26(16-18-34-19-17-26)36(32,33)23-13-11-22(12-14-23)21-9-7-20(8-10-21)6-5-15-27(28,29)30/h4,7-14H,1,5-6,15-19H2,2-3H3
InChIKeyFJIOZGPGQMCJIM-UHFFFAOYSA-N
XLogP6.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.60
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylbut-3-en-2-yl 4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate?
The IUPAC name of 2-methylbut-3-en-2-yl 4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate (CID 142845803) is 2-methylbut-3-en-2-yl 4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate.
What is the SMILES notation for 2-methylbut-3-en-2-yl 4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate?
The canonical SMILES for 2-methylbut-3-en-2-yl 4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate is C=CC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cc3)cc2)CCOCC1.
What is the InChIKey of 2-methylbut-3-en-2-yl 4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate?
The InChIKey is FJIOZGPGQMCJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3O5S/c1-4-25(2,3)35-24(31)26(16-18-34-19-17-26)36(32,33)23-13-11-22(12-14-23)21-9-7-20(8-10-21)6-5-15-27(28,29)30/h4,7-14H,1,5-6,15-19H2,2-3H3.
What are the key properties of 2-methylbut-3-en-2-yl 4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate?
2-methylbut-3-en-2-yl 4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate has a molecular weight of 524.60 g/mol, XLogP of 6.07, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-3-en-2-yl 4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate is sourced from PubChem (CID 142845803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).