2-[2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoyl]cyclohexane-1,3-dione

C18H17ClF4O6S — CID 12056658

IUPAC2-[2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoyl]cyclohexane-1,3-dione
SMILESCCS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1OCC(F)(F)C(F)F
InChIInChI=1S/C18H17ClF4O6S/c1-2-30(27,28)12-7-6-9(15(26)13-10(24)4-3-5-11(13)25)14(19)16(12)29-8-18(22,23)17(20)21/h6-7,13,17H,2-5,8H2,1H3
InChIKeySLEVNMACIVHRKH-UHFFFAOYSA-N
MW472.84 g/mol
LogP3.53
Rot. Bonds8

About 2-[2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoyl]cyclohexane-1,3-dione

2-[2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoyl]cyclohexane-1,3-dione (PubChem CID 12056658) has the molecular formula C18H17ClF4O6S and a molecular weight of 472.84 g/mol. Its IUPAC name is 2-[2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoyl]cyclohexane-1,3-dione
PubChem CID12056658
Molecular FormulaC18H17ClF4O6S
Molecular Weight472.84 g/mol
Exact Mass472.04
IUPAC Name2-[2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoyl]cyclohexane-1,3-dione
SMILESCCS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1OCC(F)(F)C(F)F
InChIInChI=1S/C18H17ClF4O6S/c1-2-30(27,28)12-7-6-9(15(26)13-10(24)4-3-5-11(13)25)14(19)16(12)29-8-18(22,23)17(20)21/h6-7,13,17H,2-5,8H2,1H3
InChIKeySLEVNMACIVHRKH-UHFFFAOYSA-N
XLogP3.53
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.84
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoyl]cyclohexane-1,3-dione?
The IUPAC name of 2-[2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoyl]cyclohexane-1,3-dione (CID 12056658) is 2-[2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-[2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoyl]cyclohexane-1,3-dione is CCS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1OCC(F)(F)C(F)F.
What is the InChIKey of 2-[2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoyl]cyclohexane-1,3-dione?
The InChIKey is SLEVNMACIVHRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF4O6S/c1-2-30(27,28)12-7-6-9(15(26)13-10(24)4-3-5-11(13)25)14(19)16(12)29-8-18(22,23)17(20)21/h6-7,13,17H,2-5,8H2,1H3.
What are the key properties of 2-[2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoyl]cyclohexane-1,3-dione?
2-[2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoyl]cyclohexane-1,3-dione has a molecular weight of 472.84 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoyl]cyclohexane-1,3-dione is sourced from PubChem (CID 12056658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).