1,1,2,2,3,3,3-heptafluoropropyl methanesulfonate

C4H3F7O3S — CID 87623488

IUPAC1,1,2,2,3,3,3-heptafluoropropyl methanesulfonate
SMILESCS(=O)(=O)OC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4H3F7O3S/c1-15(12,13)14-4(10,11)2(5,6)3(7,8)9/h1H3
InChIKeyQCGLXXANHVXCKL-UHFFFAOYSA-N
MW264.12 g/mol
LogP1.75
Rot. Bonds3

About 1,1,2,2,3,3,3-heptafluoropropyl methanesulfonate

1,1,2,2,3,3,3-heptafluoropropyl methanesulfonate (PubChem CID 87623488) has the molecular formula C4H3F7O3S and a molecular weight of 264.12 g/mol. Its IUPAC name is 1,1,2,2,3,3,3-heptafluoropropyl methanesulfonate.

Molecular Properties

Compound Name1,1,2,2,3,3,3-heptafluoropropyl methanesulfonate
PubChem CID87623488
Molecular FormulaC4H3F7O3S
Molecular Weight264.12 g/mol
Exact Mass263.97
IUPAC Name1,1,2,2,3,3,3-heptafluoropropyl methanesulfonate
SMILESCS(=O)(=O)OC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4H3F7O3S/c1-15(12,13)14-4(10,11)2(5,6)3(7,8)9/h1H3
InChIKeyQCGLXXANHVXCKL-UHFFFAOYSA-N
XLogP1.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.12
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chlorosulfonyloxy-1,1,2,2,3,3,3-heptafluoropropane
CID 24972775
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl methyl sulfate
CID 134426835
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl ethanesulfonate
CID 155355131
sodium;hydride;trifluoromethyl methanesulfonate
CID 174543711
N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecyl hydrogen sulfate
CID 175164500
sodium;hydride;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl ethanesulfonate
CID 175088182
tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl 1,1,2,2,2-pentafluoroethanesulfonate
CID 174625555
4,4,5,5,6,6,7,7,7-nonafluoroheptyl methanesulfonate
CID 12016773
1,1,2,2-tetrafluoro-1,2-bis(fluorosulfonyloxy)ethane
CID 12665878
2-fluoro-2-fluorosulfonyl-2-(1,1,2,2,3,3,3-heptafluoropropoxy)acetyl fluoride
CID 134926549
1,1,1,2,2,3,3-heptafluoro-3-(1,1,1,2-tetrafluoropropan-2-yloxy)propane
CID 59685373
2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfonylethanol
CID 139483924

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,3-heptafluoropropyl methanesulfonate?
The IUPAC name of 1,1,2,2,3,3,3-heptafluoropropyl methanesulfonate (CID 87623488) is 1,1,2,2,3,3,3-heptafluoropropyl methanesulfonate.
What is the SMILES notation for 1,1,2,2,3,3,3-heptafluoropropyl methanesulfonate?
The canonical SMILES for 1,1,2,2,3,3,3-heptafluoropropyl methanesulfonate is CS(=O)(=O)OC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,3-heptafluoropropyl methanesulfonate?
The InChIKey is QCGLXXANHVXCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F7O3S/c1-15(12,13)14-4(10,11)2(5,6)3(7,8)9/h1H3.
What are the key properties of 1,1,2,2,3,3,3-heptafluoropropyl methanesulfonate?
1,1,2,2,3,3,3-heptafluoropropyl methanesulfonate has a molecular weight of 264.12 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,3-heptafluoropropyl methanesulfonate is sourced from PubChem (CID 87623488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).