octane-1-sulfonyl chloride;4-(trifluoromethoxy)benzenesulfonyl chloride;3-(trifluoromethyl)benzenesulfonyl chloride

C22H25Cl3F6O7S3 — CID 157145624

IUPACoctane-1-sulfonyl chloride;4-(trifluoromethoxy)benzenesulfonyl chloride;3-(trifluoromethyl)benzenesulfonyl chloride
SMILESCCCCCCCCS(=O)(=O)Cl.O=S(=O)(Cl)c1ccc(OC(F)(F)F)cc1.O=S(=O)(Cl)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C8H17ClO2S.C7H4ClF3O3S.C7H4ClF3O2S/c1-2-3-4-5-6-7-8-12(9,10)11;8-15(12,13)6-3-1-5(2-4-6)14-7(9,10)11;8-14(12,13)6-3-1-2-5(4-6)7(9,10)11/h2-8H2,1H3;1-4H;1-4H
InChIKeyAKQZTXODVWMJDX-UHFFFAOYSA-N
MW717.98 g/mol
LogP8.06
Rot. Bonds10

About octane-1-sulfonyl chloride;4-(trifluoromethoxy)benzenesulfonyl chloride;3-(trifluoromethyl)benzenesulfonyl chloride

octane-1-sulfonyl chloride;4-(trifluoromethoxy)benzenesulfonyl chloride;3-(trifluoromethyl)benzenesulfonyl chloride (PubChem CID 157145624) has the molecular formula C22H25Cl3F6O7S3 and a molecular weight of 717.98 g/mol. Its IUPAC name is octane-1-sulfonyl chloride;4-(trifluoromethoxy)benzenesulfonyl chloride;3-(trifluoromethyl)benzenesulfonyl chloride.

Molecular Properties

Compound Nameoctane-1-sulfonyl chloride;4-(trifluoromethoxy)benzenesulfonyl chloride;3-(trifluoromethyl)benzenesulfonyl chloride
PubChem CID157145624
Molecular FormulaC22H25Cl3F6O7S3
Molecular Weight717.98 g/mol
Exact Mass715.97
IUPAC Nameoctane-1-sulfonyl chloride;4-(trifluoromethoxy)benzenesulfonyl chloride;3-(trifluoromethyl)benzenesulfonyl chloride
SMILESCCCCCCCCS(=O)(=O)Cl.O=S(=O)(Cl)c1ccc(OC(F)(F)F)cc1.O=S(=O)(Cl)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C8H17ClO2S.C7H4ClF3O3S.C7H4ClF3O2S/c1-2-3-4-5-6-7-8-12(9,10)11;8-15(12,13)6-3-1-5(2-4-6)14-7(9,10)11;8-14(12,13)6-3-1-2-5(4-6)7(9,10)11/h2-8H2,1H3;1-4H;1-4H
InChIKeyAKQZTXODVWMJDX-UHFFFAOYSA-N
XLogP8.06
TPSA111.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.98
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octane-1-sulfonyl chloride;4-(trifluoromethoxy)benzenesulfonyl chloride;3-(trifluoromethyl)benzenesulfonyl chloride?
The IUPAC name of octane-1-sulfonyl chloride;4-(trifluoromethoxy)benzenesulfonyl chloride;3-(trifluoromethyl)benzenesulfonyl chloride (CID 157145624) is octane-1-sulfonyl chloride;4-(trifluoromethoxy)benzenesulfonyl chloride;3-(trifluoromethyl)benzenesulfonyl chloride.
What is the SMILES notation for octane-1-sulfonyl chloride;4-(trifluoromethoxy)benzenesulfonyl chloride;3-(trifluoromethyl)benzenesulfonyl chloride?
The canonical SMILES for octane-1-sulfonyl chloride;4-(trifluoromethoxy)benzenesulfonyl chloride;3-(trifluoromethyl)benzenesulfonyl chloride is CCCCCCCCS(=O)(=O)Cl.O=S(=O)(Cl)c1ccc(OC(F)(F)F)cc1.O=S(=O)(Cl)c1cccc(C(F)(F)F)c1.
What is the InChIKey of octane-1-sulfonyl chloride;4-(trifluoromethoxy)benzenesulfonyl chloride;3-(trifluoromethyl)benzenesulfonyl chloride?
The InChIKey is AKQZTXODVWMJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17ClO2S.C7H4ClF3O3S.C7H4ClF3O2S/c1-2-3-4-5-6-7-8-12(9,10)11;8-15(12,13)6-3-1-5(2-4-6)14-7(9,10)11;8-14(12,13)6-3-1-2-5(4-6)7(9,10)11/h2-8H2,1H3;1-4H;1-4H.
What are the key properties of octane-1-sulfonyl chloride;4-(trifluoromethoxy)benzenesulfonyl chloride;3-(trifluoromethyl)benzenesulfonyl chloride?
octane-1-sulfonyl chloride;4-(trifluoromethoxy)benzenesulfonyl chloride;3-(trifluoromethyl)benzenesulfonyl chloride has a molecular weight of 717.98 g/mol, XLogP of 8.06, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for octane-1-sulfonyl chloride;4-(trifluoromethoxy)benzenesulfonyl chloride;3-(trifluoromethyl)benzenesulfonyl chloride is sourced from PubChem (CID 157145624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).