3,3,3-trifluoro-2-(hexacyclo[10.10.2.02,11.03,8.013,22.014,19]tetracosa-2(11),3,5,7,9,13(22),14,16,18,20-decaene-23-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid

C29H20F6O5S — CID 176635085

About 3,3,3-trifluoro-2-(hexacyclo[10.10.2.02,11.03,8.013,22.014,19]tetracosa-2(11),3,5,7,9,13(22),14,16,18,20-decaene-23-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid

3,3,3-trifluoro-2-(hexacyclo[10.10.2.02,11.03,8.013,22.014,19]tetracosa-2(11),3,5,7,9,13(22),14,16,18,20-decaene-23-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid (PubChem CID 176635085) has the molecular formula C29H20F6O5S and a molecular weight of 594.53 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(hexacyclo[10.10.2.02,11.03,8.013,22.014,19]tetracosa-2(11),3,5,7,9,13(22),14,16,18,20-decaene-23-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-2-(hexacyclo[10.10.2.02,11.03,8.013,22.014,19]tetracosa-2(11),3,5,7,9,13(22),14,16,18,20-decaene-23-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid
• PubChem CID: 176635085
• Molecular Formula: C29H20F6O5S
• Molecular Weight: 594.53 g/mol
• Exact Mass: 594.09
• IUPAC Name: 3,3,3-trifluoro-2-(hexacyclo[10.10.2.02,11.03,8.013,22.014,19]tetracosa-2(11),3,5,7,9,13(22),14,16,18,20-decaene-23-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid
• SMILES: O=C(OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)C1CC2c3ccc4ccccc4c3C1c1ccc3ccccc3c12
• InChI: InChI=1S/C29H20F6O5S/c30-28(31,32)27(29(33,34)35,14-41(37,38)39)40-26(36)22-13-21-19-11-9-16-6-2-4-8-18(16)24(19)25(22)20-12-10-15-5-1-3-7-17(15)23(20)21/h1-12,21-22,25H,13-14H2,(H,37,38,39)
• InChIKey: DHXRNSVLSJTVLT-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.53
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(hexacyclo[10.10.2.02,11.03,8.013,22.014,19]tetracosa-2(11),3,5,7,9,13(22),14,16,18,20-decaene-23-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid?

The IUPAC name of 3,3,3-trifluoro-2-(hexacyclo[10.10.2.02,11.03,8.013,22.014,19]tetracosa-2(11),3,5,7,9,13(22),14,16,18,20-decaene-23-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid (CID 176635085) is 3,3,3-trifluoro-2-(hexacyclo[10.10.2.02,11.03,8.013,22.014,19]tetracosa-2(11),3,5,7,9,13(22),14,16,18,20-decaene-23-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid.

What is the SMILES notation for 3,3,3-trifluoro-2-(hexacyclo[10.10.2.02,11.03,8.013,22.014,19]tetracosa-2(11),3,5,7,9,13(22),14,16,18,20-decaene-23-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid?

The canonical SMILES for 3,3,3-trifluoro-2-(hexacyclo[10.10.2.02,11.03,8.013,22.014,19]tetracosa-2(11),3,5,7,9,13(22),14,16,18,20-decaene-23-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid is O=C(OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)C1CC2c3ccc4ccccc4c3C1c1ccc3ccccc3c12.

What is the InChIKey of 3,3,3-trifluoro-2-(hexacyclo[10.10.2.02,11.03,8.013,22.014,19]tetracosa-2(11),3,5,7,9,13(22),14,16,18,20-decaene-23-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid?

The InChIKey is DHXRNSVLSJTVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F6O5S/c30-28(31,32)27(29(33,34)35,14-41(37,38)39)40-26(36)22-13-21-19-11-9-16-6-2-4-8-18(16)24(19)25(22)20-12-10-15-5-1-3-7-17(15)23(20)21/h1-12,21-22,25H,13-14H2,(H,37,38,39).

What are the key properties of 3,3,3-trifluoro-2-(hexacyclo[10.10.2.02,11.03,8.013,22.014,19]tetracosa-2(11),3,5,7,9,13(22),14,16,18,20-decaene-23-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid?

3,3,3-trifluoro-2-(hexacyclo[10.10.2.02,11.03,8.013,22.014,19]tetracosa-2(11),3,5,7,9,13(22),14,16,18,20-decaene-23-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid has a molecular weight of 594.53 g/mol, XLogP of 6.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-2-(hexacyclo[10.10.2.02,11.03,8.013,22.014,19]tetracosa-2(11),3,5,7,9,13(22),14,16,18,20-decaene-23-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid is sourced from PubChem (CID 176635085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).