3-fluorosulfonylbenzoyl chloride;trans-(1R,2R)-cyclobutane-1,2-dicarboxylic acid;3-(trifluoromethoxy)benzoyl chloride;hydrochloride

C21H17Cl3F4O9S — CID 173320815

IUPAC3-fluorosulfonylbenzoyl chloride;trans-(1R,2R)-cyclobutane-1,2-dicarboxylic acid;3-(trifluoromethoxy)benzoyl chloride;hydrochloride
SMILESCl.O=C(Cl)c1cccc(OC(F)(F)F)c1.O=C(Cl)c1cccc(S(=O)(=O)F)c1.O=C(O)[C@@H]1CC[C@H]1C(=O)O
InChIInChI=1S/C8H4ClF3O2.C7H4ClFO3S.C6H8O4.ClH/c9-7(13)5-2-1-3-6(4-5)14-8(10,11)12;8-7(10)5-2-1-3-6(4-5)13(9,11)12;7-5(8)3-1-2-4(3)6(9)10;/h1-4H;1-4H;3-4H,1-2H2,(H,7,8)(H,9,10);1H/t;;3-,4-;/m..1./s1
InChIKeyZYIAPCHIJGTJIJ-DNOIHGAOSA-N
MW627.78 g/mol
LogP5.29
Rot. Bonds6

About 3-fluorosulfonylbenzoyl chloride;trans-(1R,2R)-cyclobutane-1,2-dicarboxylic acid;3-(trifluoromethoxy)benzoyl chloride;hydrochloride

3-fluorosulfonylbenzoyl chloride;trans-(1R,2R)-cyclobutane-1,2-dicarboxylic acid;3-(trifluoromethoxy)benzoyl chloride;hydrochloride (PubChem CID 173320815) has the molecular formula C21H17Cl3F4O9S and a molecular weight of 627.78 g/mol. Its IUPAC name is 3-fluorosulfonylbenzoyl chloride;trans-(1R,2R)-cyclobutane-1,2-dicarboxylic acid;3-(trifluoromethoxy)benzoyl chloride;hydrochloride.

Molecular Properties

Compound Name3-fluorosulfonylbenzoyl chloride;trans-(1R,2R)-cyclobutane-1,2-dicarboxylic acid;3-(trifluoromethoxy)benzoyl chloride;hydrochloride
PubChem CID173320815
Molecular FormulaC21H17Cl3F4O9S
Molecular Weight627.78 g/mol
Exact Mass625.96
IUPAC Name3-fluorosulfonylbenzoyl chloride;trans-(1R,2R)-cyclobutane-1,2-dicarboxylic acid;3-(trifluoromethoxy)benzoyl chloride;hydrochloride
SMILESCl.O=C(Cl)c1cccc(OC(F)(F)F)c1.O=C(Cl)c1cccc(S(=O)(=O)F)c1.O=C(O)[C@@H]1CC[C@H]1C(=O)O
InChIInChI=1S/C8H4ClF3O2.C7H4ClFO3S.C6H8O4.ClH/c9-7(13)5-2-1-3-6(4-5)14-8(10,11)12;8-7(10)5-2-1-3-6(4-5)13(9,11)12;7-5(8)3-1-2-4(3)6(9)10;/h1-4H;1-4H;3-4H,1-2H2,(H,7,8)(H,9,10);1H/t;;3-,4-;/m..1./s1
InChIKeyZYIAPCHIJGTJIJ-DNOIHGAOSA-N
XLogP5.29
TPSA152.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.78
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-cyclohexylpropanoyl chloride;3-fluorosulfonylbenzoyl chloride;trans-(1R,2R)-cyclobutane-1,2-dicarboxylic acid;3-(trifluoromethoxy)benzoyl chloride;2-(trifluoromethyl)benzoyl chloride;hydrochloride
CID 173272559
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CID 120537427
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CID 112812725
2-cyclopropyl-2-methoxy-1-[3-(trifluoromethoxy)phenyl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 3-fluorosulfonylbenzoyl chloride;trans-(1R,2R)-cyclobutane-1,2-dicarboxylic acid;3-(trifluoromethoxy)benzoyl chloride;hydrochloride?
The IUPAC name of 3-fluorosulfonylbenzoyl chloride;trans-(1R,2R)-cyclobutane-1,2-dicarboxylic acid;3-(trifluoromethoxy)benzoyl chloride;hydrochloride (CID 173320815) is 3-fluorosulfonylbenzoyl chloride;trans-(1R,2R)-cyclobutane-1,2-dicarboxylic acid;3-(trifluoromethoxy)benzoyl chloride;hydrochloride.
What is the SMILES notation for 3-fluorosulfonylbenzoyl chloride;trans-(1R,2R)-cyclobutane-1,2-dicarboxylic acid;3-(trifluoromethoxy)benzoyl chloride;hydrochloride?
The canonical SMILES for 3-fluorosulfonylbenzoyl chloride;trans-(1R,2R)-cyclobutane-1,2-dicarboxylic acid;3-(trifluoromethoxy)benzoyl chloride;hydrochloride is Cl.O=C(Cl)c1cccc(OC(F)(F)F)c1.O=C(Cl)c1cccc(S(=O)(=O)F)c1.O=C(O)[C@@H]1CC[C@H]1C(=O)O.
What is the InChIKey of 3-fluorosulfonylbenzoyl chloride;trans-(1R,2R)-cyclobutane-1,2-dicarboxylic acid;3-(trifluoromethoxy)benzoyl chloride;hydrochloride?
The InChIKey is ZYIAPCHIJGTJIJ-DNOIHGAOSA-N. The full InChI is InChI=1S/C8H4ClF3O2.C7H4ClFO3S.C6H8O4.ClH/c9-7(13)5-2-1-3-6(4-5)14-8(10,11)12;8-7(10)5-2-1-3-6(4-5)13(9,11)12;7-5(8)3-1-2-4(3)6(9)10;/h1-4H;1-4H;3-4H,1-2H2,(H,7,8)(H,9,10);1H/t;;3-,4-;/m..1./s1.
What are the key properties of 3-fluorosulfonylbenzoyl chloride;trans-(1R,2R)-cyclobutane-1,2-dicarboxylic acid;3-(trifluoromethoxy)benzoyl chloride;hydrochloride?
3-fluorosulfonylbenzoyl chloride;trans-(1R,2R)-cyclobutane-1,2-dicarboxylic acid;3-(trifluoromethoxy)benzoyl chloride;hydrochloride has a molecular weight of 627.78 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluorosulfonylbenzoyl chloride;trans-(1R,2R)-cyclobutane-1,2-dicarboxylic acid;3-(trifluoromethoxy)benzoyl chloride;hydrochloride is sourced from PubChem (CID 173320815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).