[4-[1,1,2,2,3,3,4,4,5,5-decafluoro-5-(2-phenoxyphenyl)pentyl]phenyl] methanesulfonate

C24H16F10O4S — CID 91509118

IUPAC[4-[1,1,2,2,3,3,4,4,5,5-decafluoro-5-(2-phenoxyphenyl)pentyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c2ccccc2Oc2ccccc2)cc1
InChIInChI=1S/C24H16F10O4S/c1-39(35,36)38-17-13-11-15(12-14-17)20(25,26)22(29,30)24(33,34)23(31,32)21(27,28)18-9-5-6-10-19(18)37-16-7-3-2-4-8-16/h2-14H,1H3
InChIKeyXSIMSICNSDONKJ-UHFFFAOYSA-N
MW590.44 g/mol
LogP7.61
Rot. Bonds10

About [4-[1,1,2,2,3,3,4,4,5,5-decafluoro-5-(2-phenoxyphenyl)pentyl]phenyl] methanesulfonate

[4-[1,1,2,2,3,3,4,4,5,5-decafluoro-5-(2-phenoxyphenyl)pentyl]phenyl] methanesulfonate (PubChem CID 91509118) has the molecular formula C24H16F10O4S and a molecular weight of 590.44 g/mol. Its IUPAC name is [4-[1,1,2,2,3,3,4,4,5,5-decafluoro-5-(2-phenoxyphenyl)pentyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[1,1,2,2,3,3,4,4,5,5-decafluoro-5-(2-phenoxyphenyl)pentyl]phenyl] methanesulfonate
PubChem CID91509118
Molecular FormulaC24H16F10O4S
Molecular Weight590.44 g/mol
Exact Mass590.06
IUPAC Name[4-[1,1,2,2,3,3,4,4,5,5-decafluoro-5-(2-phenoxyphenyl)pentyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c2ccccc2Oc2ccccc2)cc1
InChIInChI=1S/C24H16F10O4S/c1-39(35,36)38-17-13-11-15(12-14-17)20(25,26)22(29,30)24(33,34)23(31,32)21(27,28)18-9-5-6-10-19(18)37-16-7-3-2-4-8-16/h2-14H,1H3
InChIKeyXSIMSICNSDONKJ-UHFFFAOYSA-N
XLogP7.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.44
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[1,1,2,2,3,3,4,4,5,5-decafluoro-5-(2-phenoxyphenyl)pentyl]phenyl] methanesulfonate?
The IUPAC name of [4-[1,1,2,2,3,3,4,4,5,5-decafluoro-5-(2-phenoxyphenyl)pentyl]phenyl] methanesulfonate (CID 91509118) is [4-[1,1,2,2,3,3,4,4,5,5-decafluoro-5-(2-phenoxyphenyl)pentyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[1,1,2,2,3,3,4,4,5,5-decafluoro-5-(2-phenoxyphenyl)pentyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[1,1,2,2,3,3,4,4,5,5-decafluoro-5-(2-phenoxyphenyl)pentyl]phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c2ccccc2Oc2ccccc2)cc1.
What is the InChIKey of [4-[1,1,2,2,3,3,4,4,5,5-decafluoro-5-(2-phenoxyphenyl)pentyl]phenyl] methanesulfonate?
The InChIKey is XSIMSICNSDONKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F10O4S/c1-39(35,36)38-17-13-11-15(12-14-17)20(25,26)22(29,30)24(33,34)23(31,32)21(27,28)18-9-5-6-10-19(18)37-16-7-3-2-4-8-16/h2-14H,1H3.
What are the key properties of [4-[1,1,2,2,3,3,4,4,5,5-decafluoro-5-(2-phenoxyphenyl)pentyl]phenyl] methanesulfonate?
[4-[1,1,2,2,3,3,4,4,5,5-decafluoro-5-(2-phenoxyphenyl)pentyl]phenyl] methanesulfonate has a molecular weight of 590.44 g/mol, XLogP of 7.61, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1,1,2,2,3,3,4,4,5,5-decafluoro-5-(2-phenoxyphenyl)pentyl]phenyl] methanesulfonate is sourced from PubChem (CID 91509118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).