bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);methyl 4-(N-[4-(thiolan-1-ium-1-yl)phenyl]anilino)benzoate;4-(N-[4-(thiolan-1-ium-1-yl)phenyl]anilino)benzoic acid

C75H78F10N2O14S4 — CID 159945677

About bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);methyl 4-(N-[4-(thiolan-1-ium-1-yl)phenyl]anilino)benzoate;4-(N-[4-(thiolan-1-ium-1-yl)phenyl]anilino)benzoic acid

bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);methyl 4-(N-[4-(thiolan-1-ium-1-yl)phenyl]anilino)benzoate;4-(N-[4-(thiolan-1-ium-1-yl)phenyl]anilino)benzoic acid (PubChem CID 159945677) has the molecular formula C75H78F10N2O14S4 and a molecular weight of 1549.70 g/mol. Its IUPAC name is bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);methyl 4-(N-[4-(thiolan-1-ium-1-yl)phenyl]anilino)benzoate;4-(N-[4-(thiolan-1-ium-1-yl)phenyl]anilino)benzoic acid.

Molecular Properties

• Compound Name: bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);methyl 4-(N-[4-(thiolan-1-ium-1-yl)phenyl]anilino)benzoate;4-(N-[4-(thiolan-1-ium-1-yl)phenyl]anilino)benzoic acid
• PubChem CID: 159945677
• Molecular Formula: C75H78F10N2O14S4
• Molecular Weight: 1549.70 g/mol
• Exact Mass: 1548.42
• IUPAC Name: bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);methyl 4-(N-[4-(thiolan-1-ium-1-yl)phenyl]anilino)benzoate;4-(N-[4-(thiolan-1-ium-1-yl)phenyl]anilino)benzoic acid
• SMILES: COC(=O)c1ccc(N(c2ccccc2)c2ccc([S+]3CCCC3)cc2)cc1.O=C(O)c1ccc(N(c2ccccc2)c2ccc([S+]3CCCC3)cc2)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C24H24NO2S.C23H21NO2S.2C14H17F5O5S/c1-27-24(26)19-9-11-21(12-10-19)25(20-7-3-2-4-8-20)22-13-15-23(16-14-22)28-17-5-6-18-28;25-23(26)18-8-10-20(11-9-18)24(19-6-2-1-3-7-19)21-12-14-22(15-13-21)27-16-4-5-17-27;2*15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12/h2-4,7-16H,5-6,17-18H2,1H3;1-3,6-15H,4-5,16-17H2;2*7-10H,1-6H2,(H,21,22,23)/q+1;;;/p-1
• InChIKey: OBLLFUWVGHJSBV-UHFFFAOYSA-M
• XLogP: 16.97
• TPSA: 237.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1549.70
LogP ≤ 5	16.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);methyl 4-(N-[4-(thiolan-1-ium-1-yl)phenyl]anilino)benzoate;4-(N-[4-(thiolan-1-ium-1-yl)phenyl]anilino)benzoic acid?

The IUPAC name of bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);methyl 4-(N-[4-(thiolan-1-ium-1-yl)phenyl]anilino)benzoate;4-(N-[4-(thiolan-1-ium-1-yl)phenyl]anilino)benzoic acid (CID 159945677) is bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);methyl 4-(N-[4-(thiolan-1-ium-1-yl)phenyl]anilino)benzoate;4-(N-[4-(thiolan-1-ium-1-yl)phenyl]anilino)benzoic acid.

What is the SMILES notation for bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);methyl 4-(N-[4-(thiolan-1-ium-1-yl)phenyl]anilino)benzoate;4-(N-[4-(thiolan-1-ium-1-yl)phenyl]anilino)benzoic acid?

The canonical SMILES for bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);methyl 4-(N-[4-(thiolan-1-ium-1-yl)phenyl]anilino)benzoate;4-(N-[4-(thiolan-1-ium-1-yl)phenyl]anilino)benzoic acid is COC(=O)c1ccc(N(c2ccccc2)c2ccc([S+]3CCCC3)cc2)cc1.O=C(O)c1ccc(N(c2ccccc2)c2ccc([S+]3CCCC3)cc2)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);methyl 4-(N-[4-(thiolan-1-ium-1-yl)phenyl]anilino)benzoate;4-(N-[4-(thiolan-1-ium-1-yl)phenyl]anilino)benzoic acid?

The InChIKey is OBLLFUWVGHJSBV-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H24NO2S.C23H21NO2S.2C14H17F5O5S/c1-27-24(26)19-9-11-21(12-10-19)25(20-7-3-2-4-8-20)22-13-15-23(16-14-22)28-17-5-6-18-28;25-23(26)18-8-10-20(11-9-18)24(19-6-2-1-3-7-19)21-12-14-22(15-13-21)27-16-4-5-17-27;2*15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12/h2-4,7-16H,5-6,17-18H2,1H3;1-3,6-15H,4-5,16-17H2;2*7-10H,1-6H2,(H,21,22,23)/q+1;;;/p-1.

What are the key properties of bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);methyl 4-(N-[4-(thiolan-1-ium-1-yl)phenyl]anilino)benzoate;4-(N-[4-(thiolan-1-ium-1-yl)phenyl]anilino)benzoic acid?

bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);methyl 4-(N-[4-(thiolan-1-ium-1-yl)phenyl]anilino)benzoate;4-(N-[4-(thiolan-1-ium-1-yl)phenyl]anilino)benzoic acid has a molecular weight of 1549.70 g/mol, XLogP of 16.97, 18 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);methyl 4-(N-[4-(thiolan-1-ium-1-yl)phenyl]anilino)benzoate;4-(N-[4-(thiolan-1-ium-1-yl)phenyl]anilino)benzoic acid is sourced from PubChem (CID 159945677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).