1,1-difluoro-2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethanesulfonic acid

C22H16F2O3S — CID 156552238

IUPAC1,1-difluoro-2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)CC12c3ccccc3C(c3ccccc31)c1ccccc12
InChIInChI=1S/C22H16F2O3S/c23-22(24,28(25,26)27)13-21-17-10-4-1-7-14(17)20(15-8-2-5-11-18(15)21)16-9-3-6-12-19(16)21/h1-12,20H,13H2,(H,25,26,27)
InChIKeyZNSOFBCDLKHHDR-UHFFFAOYSA-N
MW398.43 g/mol
LogP4.70
Rot. Bonds3

About 1,1-difluoro-2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethanesulfonic acid

1,1-difluoro-2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethanesulfonic acid (PubChem CID 156552238) has the molecular formula C22H16F2O3S and a molecular weight of 398.43 g/mol. Its IUPAC name is 1,1-difluoro-2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethanesulfonic acid
PubChem CID156552238
Molecular FormulaC22H16F2O3S
Molecular Weight398.43 g/mol
Exact Mass398.08
IUPAC Name1,1-difluoro-2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)CC12c3ccccc3C(c3ccccc31)c1ccccc12
InChIInChI=1S/C22H16F2O3S/c23-22(24,28(25,26)27)13-21-17-10-4-1-7-14(17)20(15-8-2-5-11-18(15)21)16-9-3-6-12-19(16)21/h1-12,20H,13H2,(H,25,26,27)
InChIKeyZNSOFBCDLKHHDR-UHFFFAOYSA-N
XLogP4.70
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1-difluoro-2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethanesulfonic acid (CID 156552238) is 1,1-difluoro-2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethanesulfonic acid is O=S(=O)(O)C(F)(F)CC12c3ccccc3C(c3ccccc31)c1ccccc12.
What is the InChIKey of 1,1-difluoro-2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethanesulfonic acid?
The InChIKey is ZNSOFBCDLKHHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2O3S/c23-22(24,28(25,26)27)13-21-17-10-4-1-7-14(17)20(15-8-2-5-11-18(15)21)16-9-3-6-12-19(16)21/h1-12,20H,13H2,(H,25,26,27).
What are the key properties of 1,1-difluoro-2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethanesulfonic acid?
1,1-difluoro-2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethanesulfonic acid has a molecular weight of 398.43 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethanesulfonic acid is sourced from PubChem (CID 156552238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).