8-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-sulfinic acid

C20H13FO2S — CID 177465953

IUPAC8-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-sulfinic acid
SMILESO=S(O)C12c3ccccc3C(F)(c3ccccc31)c1ccccc12
InChIInChI=1S/C20H13FO2S/c21-19-13-7-1-4-10-16(13)20(24(22)23,17-11-5-2-8-14(17)19)18-12-6-3-9-15(18)19/h1-12H,(H,22,23)
InChIKeyXVOKATHXRLOBOK-UHFFFAOYSA-N
MW336.39 g/mol
LogP4.09
Rot. Bonds1

About 8-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-sulfinic acid

8-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-sulfinic acid (PubChem CID 177465953) has the molecular formula C20H13FO2S and a molecular weight of 336.39 g/mol. Its IUPAC name is 8-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-sulfinic acid.

Molecular Properties

Compound Name8-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-sulfinic acid
PubChem CID177465953
Molecular FormulaC20H13FO2S
Molecular Weight336.39 g/mol
Exact Mass336.06
IUPAC Name8-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-sulfinic acid
SMILESO=S(O)C12c3ccccc3C(F)(c3ccccc31)c1ccccc12
InChIInChI=1S/C20H13FO2S/c21-19-13-7-1-4-10-16(13)20(24(22)23,17-11-5-2-8-14(17)19)18-12-6-3-9-15(18)19/h1-12H,(H,22,23)
InChIKeyXVOKATHXRLOBOK-UHFFFAOYSA-N
XLogP4.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-sulfinic acid?
The IUPAC name of 8-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-sulfinic acid (CID 177465953) is 8-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-sulfinic acid.
What is the SMILES notation for 8-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-sulfinic acid?
The canonical SMILES for 8-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-sulfinic acid is O=S(O)C12c3ccccc3C(F)(c3ccccc31)c1ccccc12.
What is the InChIKey of 8-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-sulfinic acid?
The InChIKey is XVOKATHXRLOBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FO2S/c21-19-13-7-1-4-10-16(13)20(24(22)23,17-11-5-2-8-14(17)19)18-12-6-3-9-15(18)19/h1-12H,(H,22,23).
What are the key properties of 8-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-sulfinic acid?
8-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-sulfinic acid has a molecular weight of 336.39 g/mol, XLogP of 4.09, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-sulfinic acid is sourced from PubChem (CID 177465953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).