hexakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol

C178H226F12O38S12 — CID 161261633

IUPAChexakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol
SMILESCC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CCCCOc1ccc([S+]2CCCCC2)c2ccccc12.CCCCOc1ccc([S+]2CCOCC2)c2ccccc12.O=C(C[S+]1CCCC1)c1ccc2ccccc2c1.O=C(C[S+]1CCCC1)c1ccccc1.Oc1ccc([S+]2CCCCC2)c2ccccc12.Oc1ccc([S+]2CCOCC2)c2ccccc12
InChIInChI=1S/C19H25OS.C18H23O2S.C16H17OS.C15H16OS.6C14H20F2O5S.C14H14O2S.C12H15OS/c1-2-3-13-20-18-11-12-19(21-14-7-4-8-15-21)17-10-6-5-9-16(17)18;1-2-3-10-20-17-8-9-18(21-13-11-19-12-14-21)16-7-5-4-6-15(16)17;17-16(12-18-9-3-4-10-18)15-8-7-13-5-1-2-6-14(13)11-15;16-14-8-9-15(17-10-4-1-5-11-17)13-7-3-2-6-12(13)14;6*1-8(14(15,16)22(18,19)20)21-12(17)13-5-9-2-10(6-13)4-11(3-9)7-13;15-13-5-6-14(17-9-7-16-8-10-17)12-4-2-1-3-11(12)13;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h5-6,9-12H,2-4,7-8,13-15H2,1H3;4-9H,2-3,10-14H2,1H3;1-2,5-8,11H,3-4,9-10,12H2;2-3,6-9H,1,4-5,10-11H2;6*8-11H,2-7H2,1H3,(H,18,19,20);1-6H,7-10H2;1-3,6-7H,4-5,8-10H2/q3*+1;;;;;;;;;+1/p-4
InChIKeyVCPXNQXTHKHBFZ-UHFFFAOYSA-J
MW3586.51 g/mol
LogP34.82
Rot. Bonds42

About hexakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol

hexakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol (PubChem CID 161261633) has the molecular formula C178H226F12O38S12 and a molecular weight of 3586.51 g/mol. Its IUPAC name is hexakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol.

Molecular Properties

Compound Namehexakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol
PubChem CID161261633
Molecular FormulaC178H226F12O38S12
Molecular Weight3586.51 g/mol
Exact Mass3583.22
IUPAC Namehexakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol
SMILESCC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CCCCOc1ccc([S+]2CCCCC2)c2ccccc12.CCCCOc1ccc([S+]2CCOCC2)c2ccccc12.O=C(C[S+]1CCCC1)c1ccc2ccccc2c1.O=C(C[S+]1CCCC1)c1ccccc1.Oc1ccc([S+]2CCCCC2)c2ccccc12.Oc1ccc([S+]2CCOCC2)c2ccccc12
InChIInChI=1S/C19H25OS.C18H23O2S.C16H17OS.C15H16OS.6C14H20F2O5S.C14H14O2S.C12H15OS/c1-2-3-13-20-18-11-12-19(21-14-7-4-8-15-21)17-10-6-5-9-16(17)18;1-2-3-10-20-17-8-9-18(21-13-11-19-12-14-21)16-7-5-4-6-15(16)17;17-16(12-18-9-3-4-10-18)15-8-7-13-5-1-2-6-14(13)11-15;16-14-8-9-15(17-10-4-1-5-11-17)13-7-3-2-6-12(13)14;6*1-8(14(15,16)22(18,19)20)21-12(17)13-5-9-2-10(6-13)4-11(3-9)7-13;15-13-5-6-14(17-9-7-16-8-10-17)12-4-2-1-3-11(12)13;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h5-6,9-12H,2-4,7-8,13-15H2,1H3;4-9H,2-3,10-14H2,1H3;1-2,5-8,11H,3-4,9-10,12H2;2-3,6-9H,1,4-5,10-11H2;6*8-11H,2-7H2,1H3,(H,18,19,20);1-6H,7-10H2;1-3,6-7H,4-5,8-10H2/q3*+1;;;;;;;;;+1/p-4
InChIKeyVCPXNQXTHKHBFZ-UHFFFAOYSA-J
XLogP34.82
TPSA612.52 Ų
H-Bond Donors2
H-Bond Acceptors38
Rotatable Bonds42
Heavy Atoms240
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003586.51
LogP ≤ 534.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

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

Analyze hexakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of hexakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol?
The IUPAC name of hexakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol (CID 161261633) is hexakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol.
What is the SMILES notation for hexakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol?
The canonical SMILES for hexakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol is CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CCCCOc1ccc([S+]2CCCCC2)c2ccccc12.CCCCOc1ccc([S+]2CCOCC2)c2ccccc12.O=C(C[S+]1CCCC1)c1ccc2ccccc2c1.O=C(C[S+]1CCCC1)c1ccccc1.Oc1ccc([S+]2CCCCC2)c2ccccc12.Oc1ccc([S+]2CCOCC2)c2ccccc12.
What is the InChIKey of hexakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol?
The InChIKey is VCPXNQXTHKHBFZ-UHFFFAOYSA-J. The full InChI is InChI=1S/C19H25OS.C18H23O2S.C16H17OS.C15H16OS.6C14H20F2O5S.C14H14O2S.C12H15OS/c1-2-3-13-20-18-11-12-19(21-14-7-4-8-15-21)17-10-6-5-9-16(17)18;1-2-3-10-20-17-8-9-18(21-13-11-19-12-14-21)16-7-5-4-6-15(16)17;17-16(12-18-9-3-4-10-18)15-8-7-13-5-1-2-6-14(13)11-15;16-14-8-9-15(17-10-4-1-5-11-17)13-7-3-2-6-12(13)14;6*1-8(14(15,16)22(18,19)20)21-12(17)13-5-9-2-10(6-13)4-11(3-9)7-13;15-13-5-6-14(17-9-7-16-8-10-17)12-4-2-1-3-11(12)13;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h5-6,9-12H,2-4,7-8,13-15H2,1H3;4-9H,2-3,10-14H2,1H3;1-2,5-8,11H,3-4,9-10,12H2;2-3,6-9H,1,4-5,10-11H2;6*8-11H,2-7H2,1H3,(H,18,19,20);1-6H,7-10H2;1-3,6-7H,4-5,8-10H2/q3*+1;;;;;;;;;+1/p-4.
What are the key properties of hexakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol?
hexakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol has a molecular weight of 3586.51 g/mol, XLogP of 34.82, 42 rotatable bonds, 2 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol is sourced from PubChem (CID 161261633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).