5-(2,4-difluorophenyl)sulfanyl-6-nitrospiro[1,2-dihydroindene-3,2'-1,3-dioxolane]

C17H13F2NO4S — CID 10316757

IUPAC5-(2,4-difluorophenyl)sulfanyl-6-nitrospiro[1,2-dihydroindene-3,2'-1,3-dioxolane]
SMILESO=[N+]([O-])c1cc2c(cc1Sc1ccc(F)cc1F)C1(CC2)OCCO1
InChIInChI=1S/C17H13F2NO4S/c18-11-1-2-15(13(19)8-11)25-16-9-12-10(7-14(16)20(21)22)3-4-17(12)23-5-6-24-17/h1-2,7-9H,3-6H2
InChIKeyYRHYUNNXQSKTGT-UHFFFAOYSA-N
MW365.36 g/mol
LogP4.17
Rot. Bonds3

About 5-(2,4-difluorophenyl)sulfanyl-6-nitrospiro[1,2-dihydroindene-3,2'-1,3-dioxolane]

5-(2,4-difluorophenyl)sulfanyl-6-nitrospiro[1,2-dihydroindene-3,2'-1,3-dioxolane] (PubChem CID 10316757) has the molecular formula C17H13F2NO4S and a molecular weight of 365.36 g/mol. Its IUPAC name is 5-(2,4-difluorophenyl)sulfanyl-6-nitrospiro[1,2-dihydroindene-3,2'-1,3-dioxolane].

Molecular Properties

Compound Name5-(2,4-difluorophenyl)sulfanyl-6-nitrospiro[1,2-dihydroindene-3,2'-1,3-dioxolane]
PubChem CID10316757
Molecular FormulaC17H13F2NO4S
Molecular Weight365.36 g/mol
Exact Mass365.05
IUPAC Name5-(2,4-difluorophenyl)sulfanyl-6-nitrospiro[1,2-dihydroindene-3,2'-1,3-dioxolane]
SMILESO=[N+]([O-])c1cc2c(cc1Sc1ccc(F)cc1F)C1(CC2)OCCO1
InChIInChI=1S/C17H13F2NO4S/c18-11-1-2-15(13(19)8-11)25-16-9-12-10(7-14(16)20(21)22)3-4-17(12)23-5-6-24-17/h1-2,7-9H,3-6H2
InChIKeyYRHYUNNXQSKTGT-UHFFFAOYSA-N
XLogP4.17
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-difluorophenyl)sulfanyl-6-nitrospiro[1,2-dihydroindene-3,2'-1,3-dioxolane]?
The IUPAC name of 5-(2,4-difluorophenyl)sulfanyl-6-nitrospiro[1,2-dihydroindene-3,2'-1,3-dioxolane] (CID 10316757) is 5-(2,4-difluorophenyl)sulfanyl-6-nitrospiro[1,2-dihydroindene-3,2'-1,3-dioxolane].
What is the SMILES notation for 5-(2,4-difluorophenyl)sulfanyl-6-nitrospiro[1,2-dihydroindene-3,2'-1,3-dioxolane]?
The canonical SMILES for 5-(2,4-difluorophenyl)sulfanyl-6-nitrospiro[1,2-dihydroindene-3,2'-1,3-dioxolane] is O=[N+]([O-])c1cc2c(cc1Sc1ccc(F)cc1F)C1(CC2)OCCO1.
What is the InChIKey of 5-(2,4-difluorophenyl)sulfanyl-6-nitrospiro[1,2-dihydroindene-3,2'-1,3-dioxolane]?
The InChIKey is YRHYUNNXQSKTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO4S/c18-11-1-2-15(13(19)8-11)25-16-9-12-10(7-14(16)20(21)22)3-4-17(12)23-5-6-24-17/h1-2,7-9H,3-6H2.
What are the key properties of 5-(2,4-difluorophenyl)sulfanyl-6-nitrospiro[1,2-dihydroindene-3,2'-1,3-dioxolane]?
5-(2,4-difluorophenyl)sulfanyl-6-nitrospiro[1,2-dihydroindene-3,2'-1,3-dioxolane] has a molecular weight of 365.36 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-difluorophenyl)sulfanyl-6-nitrospiro[1,2-dihydroindene-3,2'-1,3-dioxolane] is sourced from PubChem (CID 10316757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).