7-chloroheptyl 2,2-difluoro-2-(4-fluorophenoxy)sulfonylacetate;phenylsulfanylbenzene

C27H28ClF3O5S2 — CID 87350480

IUPAC7-chloroheptyl 2,2-difluoro-2-(4-fluorophenoxy)sulfonylacetate;phenylsulfanylbenzene
SMILESO=C(OCCCCCCCCl)C(F)(F)S(=O)(=O)Oc1ccc(F)cc1.c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C15H18ClF3O5S.C12H10S/c16-10-4-2-1-3-5-11-23-14(20)15(18,19)25(21,22)24-13-8-6-12(17)7-9-13;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h6-9H,1-5,10-11H2;1-10H
InChIKeyXIJRAFUXDXQFTA-UHFFFAOYSA-N
MW589.10 g/mol
LogP7.70
Rot. Bonds13

About 7-chloroheptyl 2,2-difluoro-2-(4-fluorophenoxy)sulfonylacetate;phenylsulfanylbenzene

7-chloroheptyl 2,2-difluoro-2-(4-fluorophenoxy)sulfonylacetate;phenylsulfanylbenzene (PubChem CID 87350480) has the molecular formula C27H28ClF3O5S2 and a molecular weight of 589.10 g/mol. Its IUPAC name is 7-chloroheptyl 2,2-difluoro-2-(4-fluorophenoxy)sulfonylacetate;phenylsulfanylbenzene.

Molecular Properties

Compound Name7-chloroheptyl 2,2-difluoro-2-(4-fluorophenoxy)sulfonylacetate;phenylsulfanylbenzene
PubChem CID87350480
Molecular FormulaC27H28ClF3O5S2
Molecular Weight589.10 g/mol
Exact Mass588.10
IUPAC Name7-chloroheptyl 2,2-difluoro-2-(4-fluorophenoxy)sulfonylacetate;phenylsulfanylbenzene
SMILESO=C(OCCCCCCCCl)C(F)(F)S(=O)(=O)Oc1ccc(F)cc1.c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C15H18ClF3O5S.C12H10S/c16-10-4-2-1-3-5-11-23-14(20)15(18,19)25(21,22)24-13-8-6-12(17)7-9-13;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h6-9H,1-5,10-11H2;1-10H
InChIKeyXIJRAFUXDXQFTA-UHFFFAOYSA-N
XLogP7.70
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.10
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloroheptyl 2,2-difluoro-2-(4-fluorophenoxy)sulfonylacetate;phenylsulfanylbenzene?
The IUPAC name of 7-chloroheptyl 2,2-difluoro-2-(4-fluorophenoxy)sulfonylacetate;phenylsulfanylbenzene (CID 87350480) is 7-chloroheptyl 2,2-difluoro-2-(4-fluorophenoxy)sulfonylacetate;phenylsulfanylbenzene.
What is the SMILES notation for 7-chloroheptyl 2,2-difluoro-2-(4-fluorophenoxy)sulfonylacetate;phenylsulfanylbenzene?
The canonical SMILES for 7-chloroheptyl 2,2-difluoro-2-(4-fluorophenoxy)sulfonylacetate;phenylsulfanylbenzene is O=C(OCCCCCCCCl)C(F)(F)S(=O)(=O)Oc1ccc(F)cc1.c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of 7-chloroheptyl 2,2-difluoro-2-(4-fluorophenoxy)sulfonylacetate;phenylsulfanylbenzene?
The InChIKey is XIJRAFUXDXQFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF3O5S.C12H10S/c16-10-4-2-1-3-5-11-23-14(20)15(18,19)25(21,22)24-13-8-6-12(17)7-9-13;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h6-9H,1-5,10-11H2;1-10H.
What are the key properties of 7-chloroheptyl 2,2-difluoro-2-(4-fluorophenoxy)sulfonylacetate;phenylsulfanylbenzene?
7-chloroheptyl 2,2-difluoro-2-(4-fluorophenoxy)sulfonylacetate;phenylsulfanylbenzene has a molecular weight of 589.10 g/mol, XLogP of 7.70, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloroheptyl 2,2-difluoro-2-(4-fluorophenoxy)sulfonylacetate;phenylsulfanylbenzene is sourced from PubChem (CID 87350480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).