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

C38H36Cl5F7O11S — CID 173272559

IUPAC3-cyclohexylpropanoyl chloride;3-fluorosulfonylbenzoyl chloride;trans-(1R,2R)-cyclobutane-1,2-dicarboxylic acid;3-(trifluoromethoxy)benzoyl chloride;2-(trifluoromethyl)benzoyl chloride;hydrochloride
SMILESCl.O=C(Cl)CCC1CCCCC1.O=C(Cl)c1cccc(OC(F)(F)F)c1.O=C(Cl)c1cccc(S(=O)(=O)F)c1.O=C(Cl)c1ccccc1C(F)(F)F.O=C(O)[C@@H]1CC[C@H]1C(=O)O
InChIInChI=1S/C9H15ClO.C8H4ClF3O2.C8H4ClF3O.C7H4ClFO3S.C6H8O4.ClH/c10-9(11)7-6-8-4-2-1-3-5-8;9-7(13)5-2-1-3-6(4-5)14-8(10,11)12;9-7(13)5-3-1-2-4-6(5)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;/h8H,1-7H2;1-4H;2*1-4H;3-4H,1-2H2,(H,7,8)(H,9,10);1H/t;;;;3-,4-;/m....1./s1
InChIKeyXGQGVNZLGSLTLY-VOWMEHTHSA-N
MW1011.01 g/mol
LogP11.49
Rot. Bonds10

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

3-cyclohexylpropanoyl chloride;3-fluorosulfonylbenzoyl chloride;trans-(1R,2R)-cyclobutane-1,2-dicarboxylic acid;3-(trifluoromethoxy)benzoyl chloride;2-(trifluoromethyl)benzoyl chloride;hydrochloride (PubChem CID 173272559) has the molecular formula C38H36Cl5F7O11S and a molecular weight of 1011.01 g/mol. Its IUPAC name is 3-cyclohexylpropanoyl chloride;3-fluorosulfonylbenzoyl chloride;trans-(1R,2R)-cyclobutane-1,2-dicarboxylic acid;3-(trifluoromethoxy)benzoyl chloride;2-(trifluoromethyl)benzoyl chloride;hydrochloride.

Molecular Properties

Compound Name3-cyclohexylpropanoyl chloride;3-fluorosulfonylbenzoyl chloride;trans-(1R,2R)-cyclobutane-1,2-dicarboxylic acid;3-(trifluoromethoxy)benzoyl chloride;2-(trifluoromethyl)benzoyl chloride;hydrochloride
PubChem CID173272559
Molecular FormulaC38H36Cl5F7O11S
Molecular Weight1011.01 g/mol
Exact Mass1008.03
IUPAC Name3-cyclohexylpropanoyl chloride;3-fluorosulfonylbenzoyl chloride;trans-(1R,2R)-cyclobutane-1,2-dicarboxylic acid;3-(trifluoromethoxy)benzoyl chloride;2-(trifluoromethyl)benzoyl chloride;hydrochloride
SMILESCl.O=C(Cl)CCC1CCCCC1.O=C(Cl)c1cccc(OC(F)(F)F)c1.O=C(Cl)c1cccc(S(=O)(=O)F)c1.O=C(Cl)c1ccccc1C(F)(F)F.O=C(O)[C@@H]1CC[C@H]1C(=O)O
InChIInChI=1S/C9H15ClO.C8H4ClF3O2.C8H4ClF3O.C7H4ClFO3S.C6H8O4.ClH/c10-9(11)7-6-8-4-2-1-3-5-8;9-7(13)5-2-1-3-6(4-5)14-8(10,11)12;9-7(13)5-3-1-2-4-6(5)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;/h8H,1-7H2;1-4H;2*1-4H;3-4H,1-2H2,(H,7,8)(H,9,10);1H/t;;;;3-,4-;/m....1./s1
InChIKeyXGQGVNZLGSLTLY-VOWMEHTHSA-N
XLogP11.49
TPSA186.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.01
LogP ≤ 511.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexylpropanoyl chloride;3-fluorosulfonylbenzoyl chloride;trans-(1R,2R)-cyclobutane-1,2-dicarboxylic acid;3-(trifluoromethoxy)benzoyl chloride;2-(trifluoromethyl)benzoyl chloride;hydrochloride?
The IUPAC name of 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) is 3-cyclohexylpropanoyl chloride;3-fluorosulfonylbenzoyl chloride;trans-(1R,2R)-cyclobutane-1,2-dicarboxylic acid;3-(trifluoromethoxy)benzoyl chloride;2-(trifluoromethyl)benzoyl chloride;hydrochloride.
What is the SMILES notation for 3-cyclohexylpropanoyl chloride;3-fluorosulfonylbenzoyl chloride;trans-(1R,2R)-cyclobutane-1,2-dicarboxylic acid;3-(trifluoromethoxy)benzoyl chloride;2-(trifluoromethyl)benzoyl chloride;hydrochloride?
The canonical SMILES for 3-cyclohexylpropanoyl chloride;3-fluorosulfonylbenzoyl chloride;trans-(1R,2R)-cyclobutane-1,2-dicarboxylic acid;3-(trifluoromethoxy)benzoyl chloride;2-(trifluoromethyl)benzoyl chloride;hydrochloride is Cl.O=C(Cl)CCC1CCCCC1.O=C(Cl)c1cccc(OC(F)(F)F)c1.O=C(Cl)c1cccc(S(=O)(=O)F)c1.O=C(Cl)c1ccccc1C(F)(F)F.O=C(O)[C@@H]1CC[C@H]1C(=O)O.
What is the InChIKey of 3-cyclohexylpropanoyl chloride;3-fluorosulfonylbenzoyl chloride;trans-(1R,2R)-cyclobutane-1,2-dicarboxylic acid;3-(trifluoromethoxy)benzoyl chloride;2-(trifluoromethyl)benzoyl chloride;hydrochloride?
The InChIKey is XGQGVNZLGSLTLY-VOWMEHTHSA-N. The full InChI is InChI=1S/C9H15ClO.C8H4ClF3O2.C8H4ClF3O.C7H4ClFO3S.C6H8O4.ClH/c10-9(11)7-6-8-4-2-1-3-5-8;9-7(13)5-2-1-3-6(4-5)14-8(10,11)12;9-7(13)5-3-1-2-4-6(5)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;/h8H,1-7H2;1-4H;2*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-cyclohexylpropanoyl chloride;3-fluorosulfonylbenzoyl chloride;trans-(1R,2R)-cyclobutane-1,2-dicarboxylic acid;3-(trifluoromethoxy)benzoyl chloride;2-(trifluoromethyl)benzoyl chloride;hydrochloride?
3-cyclohexylpropanoyl chloride;3-fluorosulfonylbenzoyl chloride;trans-(1R,2R)-cyclobutane-1,2-dicarboxylic acid;3-(trifluoromethoxy)benzoyl chloride;2-(trifluoromethyl)benzoyl chloride;hydrochloride has a molecular weight of 1011.01 g/mol, XLogP of 11.49, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexylpropanoyl chloride;3-fluorosulfonylbenzoyl chloride;trans-(1R,2R)-cyclobutane-1,2-dicarboxylic acid;3-(trifluoromethoxy)benzoyl chloride;2-(trifluoromethyl)benzoyl chloride;hydrochloride is sourced from PubChem (CID 173272559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).