adamantane-1-carboxylic acid;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;4-[4-(cyclohexylmethoxy)phenyl]-1,4-oxathian-4-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropane;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

C98H139F10NO13S5+2 — CID 160720367

IUPACadamantane-1-carboxylic acid;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;4-[4-(cyclohexylmethoxy)phenyl]-1,4-oxathian-4-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropane;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESCC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CC(C)(F)F.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=C(O)C12CC3CC(CC(C3)C1)C2.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].c1cc([S+]2CCOCC2)ccc1OCC1CCCCC1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1
InChIInChI=1S/C21H27OS.C20H29OS.C17H25O2S.C13H19F6NO2S.C13H18F2O5S.C11H16O2.C3H6F2/c1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;1-2-4-15(5-3-1)14-19-16-6-8-17(9-7-16)20-12-10-18-11-13-20;1-11(14,15)12(16,17)13(18,19)23(21,22)20-7-6-9-4-2-3-5-10(9)8-20;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;1-3(2,4)5/h4-5,10-13,17H,1-3,6-9,14-16H2;10-13,16H,3-9,14-15H2,1-2H3;6-9,15H,1-5,10-14H2;9-10H,2-8H2,1H3;8-10H,1-7H2,(H,17,18,19);7-9H,1-6H2,(H,12,13);1-2H3/q3*+1;;;;/p-1
InChIKeyRTAHOGXWAKISNL-UHFFFAOYSA-M
MW1889.50 g/mol
LogP23.88
Rot. Bonds21

About adamantane-1-carboxylic acid;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;4-[4-(cyclohexylmethoxy)phenyl]-1,4-oxathian-4-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropane;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

adamantane-1-carboxylic acid;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;4-[4-(cyclohexylmethoxy)phenyl]-1,4-oxathian-4-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropane;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (PubChem CID 160720367) has the molecular formula C98H139F10NO13S5+2 and a molecular weight of 1889.50 g/mol. Its IUPAC name is adamantane-1-carboxylic acid;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;4-[4-(cyclohexylmethoxy)phenyl]-1,4-oxathian-4-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropane;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.

Molecular Properties

Compound Nameadamantane-1-carboxylic acid;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;4-[4-(cyclohexylmethoxy)phenyl]-1,4-oxathian-4-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropane;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
PubChem CID160720367
Molecular FormulaC98H139F10NO13S5+2
Molecular Weight1889.50 g/mol
Exact Mass1887.87
IUPAC Nameadamantane-1-carboxylic acid;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;4-[4-(cyclohexylmethoxy)phenyl]-1,4-oxathian-4-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropane;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESCC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CC(C)(F)F.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=C(O)C12CC3CC(CC(C3)C1)C2.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].c1cc([S+]2CCOCC2)ccc1OCC1CCCCC1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1
InChIInChI=1S/C21H27OS.C20H29OS.C17H25O2S.C13H19F6NO2S.C13H18F2O5S.C11H16O2.C3H6F2/c1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;1-2-4-15(5-3-1)14-19-16-6-8-17(9-7-16)20-12-10-18-11-13-20;1-11(14,15)12(16,17)13(18,19)23(21,22)20-7-6-9-4-2-3-5-10(9)8-20;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;1-3(2,4)5/h4-5,10-13,17H,1-3,6-9,14-16H2;10-13,16H,3-9,14-15H2,1-2H3;6-9,15H,1-5,10-14H2;9-10H,2-8H2,1H3;8-10H,1-7H2,(H,17,18,19);7-9H,1-6H2,(H,12,13);1-2H3/q3*+1;;;;/p-1
InChIKeyRTAHOGXWAKISNL-UHFFFAOYSA-M
XLogP23.88
TPSA202.94 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001889.50
LogP ≤ 523.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze adamantane-1-carboxylic acid;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;4-[4-(cyclohexylmethoxy)phenyl]-1,4-oxathian-4-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropane;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of adamantane-1-carboxylic acid;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;4-[4-(cyclohexylmethoxy)phenyl]-1,4-oxathian-4-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropane;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The IUPAC name of adamantane-1-carboxylic acid;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;4-[4-(cyclohexylmethoxy)phenyl]-1,4-oxathian-4-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropane;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (CID 160720367) is adamantane-1-carboxylic acid;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;4-[4-(cyclohexylmethoxy)phenyl]-1,4-oxathian-4-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropane;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.
What is the SMILES notation for adamantane-1-carboxylic acid;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;4-[4-(cyclohexylmethoxy)phenyl]-1,4-oxathian-4-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropane;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The canonical SMILES for adamantane-1-carboxylic acid;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;4-[4-(cyclohexylmethoxy)phenyl]-1,4-oxathian-4-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropane;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CC(C)(F)F.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=C(O)C12CC3CC(CC(C3)C1)C2.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].c1cc([S+]2CCOCC2)ccc1OCC1CCCCC1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1.
What is the InChIKey of adamantane-1-carboxylic acid;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;4-[4-(cyclohexylmethoxy)phenyl]-1,4-oxathian-4-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropane;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The InChIKey is RTAHOGXWAKISNL-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H27OS.C20H29OS.C17H25O2S.C13H19F6NO2S.C13H18F2O5S.C11H16O2.C3H6F2/c1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;1-2-4-15(5-3-1)14-19-16-6-8-17(9-7-16)20-12-10-18-11-13-20;1-11(14,15)12(16,17)13(18,19)23(21,22)20-7-6-9-4-2-3-5-10(9)8-20;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;1-3(2,4)5/h4-5,10-13,17H,1-3,6-9,14-16H2;10-13,16H,3-9,14-15H2,1-2H3;6-9,15H,1-5,10-14H2;9-10H,2-8H2,1H3;8-10H,1-7H2,(H,17,18,19);7-9H,1-6H2,(H,12,13);1-2H3/q3*+1;;;;/p-1.
What are the key properties of adamantane-1-carboxylic acid;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;4-[4-(cyclohexylmethoxy)phenyl]-1,4-oxathian-4-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropane;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
adamantane-1-carboxylic acid;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;4-[4-(cyclohexylmethoxy)phenyl]-1,4-oxathian-4-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropane;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline has a molecular weight of 1889.50 g/mol, XLogP of 23.88, 21 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for adamantane-1-carboxylic acid;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;4-[4-(cyclohexylmethoxy)phenyl]-1,4-oxathian-4-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropane;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is sourced from PubChem (CID 160720367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).