2-(3-bromopropoxy)propanoic acid;methane;2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropoxy)propanoyl fluoride

C19H39BrF12O7S — CID 157487875

IUPAC2-(3-bromopropoxy)propanoic acid;methane;2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropoxy)propanoyl fluoride
SMILESC.C.C.C.C.C.C.CC(OCCCBr)C(=O)O.O=C(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)F)C(F)(F)F
InChIInChI=1S/C6H11BrO3.C6F12O4S.7CH4/c1-5(6(8)9)10-4-2-3-7;7-1(19)2(8,4(11,12)13)22-5(14,15)3(9,10)6(16,17)23(18,20)21;;;;;;;/h5H,2-4H2,1H3,(H,8,9);;7*1H4
InChIKeyBWXUFBIXMLTBDM-UHFFFAOYSA-N
MW719.46 g/mol
LogP8.56
Rot. Bonds11

About 2-(3-bromopropoxy)propanoic acid;methane;2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropoxy)propanoyl fluoride

2-(3-bromopropoxy)propanoic acid;methane;2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropoxy)propanoyl fluoride (PubChem CID 157487875) has the molecular formula C19H39BrF12O7S and a molecular weight of 719.46 g/mol. Its IUPAC name is 2-(3-bromopropoxy)propanoic acid;methane;2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropoxy)propanoyl fluoride.

Molecular Properties

Compound Name2-(3-bromopropoxy)propanoic acid;methane;2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropoxy)propanoyl fluoride
PubChem CID157487875
Molecular FormulaC19H39BrF12O7S
Molecular Weight719.46 g/mol
Exact Mass718.14
IUPAC Name2-(3-bromopropoxy)propanoic acid;methane;2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropoxy)propanoyl fluoride
SMILESC.C.C.C.C.C.C.CC(OCCCBr)C(=O)O.O=C(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)F)C(F)(F)F
InChIInChI=1S/C6H11BrO3.C6F12O4S.7CH4/c1-5(6(8)9)10-4-2-3-7;7-1(19)2(8,4(11,12)13)22-5(14,15)3(9,10)6(16,17)23(18,20)21;;;;;;;/h5H,2-4H2,1H3,(H,8,9);;7*1H4
InChIKeyBWXUFBIXMLTBDM-UHFFFAOYSA-N
XLogP8.56
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.46
LogP ≤ 58.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-fluorosulfonylethoxy)propanoyl fluoride
CID 98110115
2-(5-bromopentoxy)propanoic acid
CID 54133516
2,2,3,3,4,4-hexafluoro-4-(1,1,1,2,3-pentafluoro-3-oxopropan-2-yl)oxybutanoyl fluoride
CID 11256917
2,2,3,3,4,4-hexafluoro-4-[(2S)-1,1,1,2,3-pentafluoro-3-oxopropan-2-yl]oxybutanoyl fluoride
CID 98047876
(2R)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]propoxy]propanoyl fluoride
CID 99647678
(2S)-2-(3,3,3-trifluoropropoxy)propanoic acid
CID 104876409
2-(3,3-difluorobutoxy)propanoic acid
CID 84658279
(2S)-2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-2,3,3,3-tetrafluoropropanoyl fluoride
CID 98454810
1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propane-1-sulfonyl fluoride
CID 165365650
2,2,3,3,4,4-hexafluoro-4-[1,1,1,2,3,3-hexafluoro-3-(1,1,1,2,3-pentafluoro-3-oxopropan-2-yl)oxypropan-2-yl]oxybutanoyl fluoride
CID 175754670
1,1,2,2,2-pentafluoroethanesulfonamide;3,4,4,4-tetrafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)-1-(1,1,2,2,2-pentafluoroethylsulfonyl)butan-2-one;2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl fluoride
CID 158258540
2-(2-fluoroethoxy)propanoic acid
CID 84648269

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropoxy)propanoic acid;methane;2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropoxy)propanoyl fluoride?
The IUPAC name of 2-(3-bromopropoxy)propanoic acid;methane;2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropoxy)propanoyl fluoride (CID 157487875) is 2-(3-bromopropoxy)propanoic acid;methane;2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropoxy)propanoyl fluoride.
What is the SMILES notation for 2-(3-bromopropoxy)propanoic acid;methane;2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropoxy)propanoyl fluoride?
The canonical SMILES for 2-(3-bromopropoxy)propanoic acid;methane;2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropoxy)propanoyl fluoride is C.C.C.C.C.C.C.CC(OCCCBr)C(=O)O.O=C(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)F)C(F)(F)F.
What is the InChIKey of 2-(3-bromopropoxy)propanoic acid;methane;2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropoxy)propanoyl fluoride?
The InChIKey is BWXUFBIXMLTBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrO3.C6F12O4S.7CH4/c1-5(6(8)9)10-4-2-3-7;7-1(19)2(8,4(11,12)13)22-5(14,15)3(9,10)6(16,17)23(18,20)21;;;;;;;/h5H,2-4H2,1H3,(H,8,9);;7*1H4.
What are the key properties of 2-(3-bromopropoxy)propanoic acid;methane;2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropoxy)propanoyl fluoride?
2-(3-bromopropoxy)propanoic acid;methane;2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropoxy)propanoyl fluoride has a molecular weight of 719.46 g/mol, XLogP of 8.56, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropoxy)propanoic acid;methane;2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropoxy)propanoyl fluoride is sourced from PubChem (CID 157487875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).