2',3',4'-trifluoro-7'-methylsulfonylspiro[1,3-dioxolane-2,1'-indene]

C12H9F3O4S — CID 122515458

IUPAC2',3',4'-trifluoro-7'-methylsulfonylspiro[1,3-dioxolane-2,1'-indene]
SMILESCS(=O)(=O)c1ccc(F)c2c1C1(OCCO1)C(F)=C2F
InChIInChI=1S/C12H9F3O4S/c1-20(16,17)7-3-2-6(13)8-9(7)12(11(15)10(8)14)18-4-5-19-12/h2-3H,4-5H2,1H3
InChIKeyPNRNOGUUYZQKPD-UHFFFAOYSA-N
MW306.26 g/mol
LogP2.05
Rot. Bonds1

About 2',3',4'-trifluoro-7'-methylsulfonylspiro[1,3-dioxolane-2,1'-indene]

2',3',4'-trifluoro-7'-methylsulfonylspiro[1,3-dioxolane-2,1'-indene] (PubChem CID 122515458) has the molecular formula C12H9F3O4S and a molecular weight of 306.26 g/mol. Its IUPAC name is 2',3',4'-trifluoro-7'-methylsulfonylspiro[1,3-dioxolane-2,1'-indene].

Molecular Properties

Compound Name2',3',4'-trifluoro-7'-methylsulfonylspiro[1,3-dioxolane-2,1'-indene]
PubChem CID122515458
Molecular FormulaC12H9F3O4S
Molecular Weight306.26 g/mol
Exact Mass306.02
IUPAC Name2',3',4'-trifluoro-7'-methylsulfonylspiro[1,3-dioxolane-2,1'-indene]
SMILESCS(=O)(=O)c1ccc(F)c2c1C1(OCCO1)C(F)=C2F
InChIInChI=1S/C12H9F3O4S/c1-20(16,17)7-3-2-6(13)8-9(7)12(11(15)10(8)14)18-4-5-19-12/h2-3H,4-5H2,1H3
InChIKeyPNRNOGUUYZQKPD-UHFFFAOYSA-N
XLogP2.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.26
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2',3',4'-trifluoro-7'-methylsulfonylspiro[1,3-dioxolane-2,1'-indene]?
The IUPAC name of 2',3',4'-trifluoro-7'-methylsulfonylspiro[1,3-dioxolane-2,1'-indene] (CID 122515458) is 2',3',4'-trifluoro-7'-methylsulfonylspiro[1,3-dioxolane-2,1'-indene].
What is the SMILES notation for 2',3',4'-trifluoro-7'-methylsulfonylspiro[1,3-dioxolane-2,1'-indene]?
The canonical SMILES for 2',3',4'-trifluoro-7'-methylsulfonylspiro[1,3-dioxolane-2,1'-indene] is CS(=O)(=O)c1ccc(F)c2c1C1(OCCO1)C(F)=C2F.
What is the InChIKey of 2',3',4'-trifluoro-7'-methylsulfonylspiro[1,3-dioxolane-2,1'-indene]?
The InChIKey is PNRNOGUUYZQKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3O4S/c1-20(16,17)7-3-2-6(13)8-9(7)12(11(15)10(8)14)18-4-5-19-12/h2-3H,4-5H2,1H3.
What are the key properties of 2',3',4'-trifluoro-7'-methylsulfonylspiro[1,3-dioxolane-2,1'-indene]?
2',3',4'-trifluoro-7'-methylsulfonylspiro[1,3-dioxolane-2,1'-indene] has a molecular weight of 306.26 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2',3',4'-trifluoro-7'-methylsulfonylspiro[1,3-dioxolane-2,1'-indene] is sourced from PubChem (CID 122515458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).