1,2,3,3,3-pentafluoro-2-[3-(pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carbonyloxymethyl)adamantane-1-carbonyl]oxypropane-1-sulfonate

C36H30F5O7S- — CID 176635026

About 1,2,3,3,3-pentafluoro-2-[3-(pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carbonyloxymethyl)adamantane-1-carbonyl]oxypropane-1-sulfonate

1,2,3,3,3-pentafluoro-2-[3-(pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carbonyloxymethyl)adamantane-1-carbonyl]oxypropane-1-sulfonate (PubChem CID 176635026) has the molecular formula C36H30F5O7S- and a molecular weight of 701.69 g/mol. Its IUPAC name is 1,2,3,3,3-pentafluoro-2-[3-(pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carbonyloxymethyl)adamantane-1-carbonyl]oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 1,2,3,3,3-pentafluoro-2-[3-(pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carbonyloxymethyl)adamantane-1-carbonyl]oxypropane-1-sulfonate
• PubChem CID: 176635026
• Molecular Formula: C36H30F5O7S-
• Molecular Weight: 701.69 g/mol
• Exact Mass: 701.16
• IUPAC Name: 1,2,3,3,3-pentafluoro-2-[3-(pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carbonyloxymethyl)adamantane-1-carbonyl]oxypropane-1-sulfonate
• SMILES: O=C(OC(F)(C(F)S(=O)(=O)[O-])C(F)(F)F)C12CC3CC(CC(COC(=O)C45c6ccccc6C(c6ccccc64)c4ccccc45)(C3)C1)C2
• InChI: InChI=1S/C36H31F5O7S/c37-29(49(44,45)46)35(38,36(39,40)41)48-30(42)33-16-20-13-21(17-33)15-32(14-20,18-33)19-47-31(43)34-25-10-4-1-7-22(25)28(23-8-2-5-11-26(23)34)24-9-3-6-12-27(24)34/h1-12,20-21,28-29H,13-19H2,(H,44,45,46)/p-1
• InChIKey: YPLWMIFIXFPIHY-UHFFFAOYSA-M
• XLogP: 6.57
• TPSA: 109.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.69
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2,3,3,3-pentafluoro-2-[3-(pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carbonyloxymethyl)adamantane-1-carbonyl]oxypropane-1-sulfonate?

The IUPAC name of 1,2,3,3,3-pentafluoro-2-[3-(pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carbonyloxymethyl)adamantane-1-carbonyl]oxypropane-1-sulfonate (CID 176635026) is 1,2,3,3,3-pentafluoro-2-[3-(pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carbonyloxymethyl)adamantane-1-carbonyl]oxypropane-1-sulfonate.

What is the SMILES notation for 1,2,3,3,3-pentafluoro-2-[3-(pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carbonyloxymethyl)adamantane-1-carbonyl]oxypropane-1-sulfonate?

The canonical SMILES for 1,2,3,3,3-pentafluoro-2-[3-(pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carbonyloxymethyl)adamantane-1-carbonyl]oxypropane-1-sulfonate is O=C(OC(F)(C(F)S(=O)(=O)[O-])C(F)(F)F)C12CC3CC(CC(COC(=O)C45c6ccccc6C(c6ccccc64)c4ccccc45)(C3)C1)C2.

What is the InChIKey of 1,2,3,3,3-pentafluoro-2-[3-(pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carbonyloxymethyl)adamantane-1-carbonyl]oxypropane-1-sulfonate?

The InChIKey is YPLWMIFIXFPIHY-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H31F5O7S/c37-29(49(44,45)46)35(38,36(39,40)41)48-30(42)33-16-20-13-21(17-33)15-32(14-20,18-33)19-47-31(43)34-25-10-4-1-7-22(25)28(23-8-2-5-11-26(23)34)24-9-3-6-12-27(24)34/h1-12,20-21,28-29H,13-19H2,(H,44,45,46)/p-1.

What are the key properties of 1,2,3,3,3-pentafluoro-2-[3-(pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carbonyloxymethyl)adamantane-1-carbonyl]oxypropane-1-sulfonate?

1,2,3,3,3-pentafluoro-2-[3-(pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carbonyloxymethyl)adamantane-1-carbonyl]oxypropane-1-sulfonate has a molecular weight of 701.69 g/mol, XLogP of 6.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,3,3-pentafluoro-2-[3-(pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carbonyloxymethyl)adamantane-1-carbonyl]oxypropane-1-sulfonate is sourced from PubChem (CID 176635026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).