2-(adamantane-1-carbonyloxy)ethanesulfonate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-methyl-1,3,5-tri(propan-2-yl)benzene;4-oxoadamantane-1-sulfonate;1,2,4-trimethylbenzene;pentakis(triphenylsulfanium)

C160H176F8N3O20S11+ — CID 162191204

IUPAC2-(adamantane-1-carbonyloxy)ethanesulfonate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-methyl-1,3,5-tri(propan-2-yl)benzene;4-oxoadamantane-1-sulfonate;1,2,4-trimethylbenzene;pentakis(triphenylsulfanium)
SMILESCc1c(C(C)C)cc(C(C)C)cc1C(C)C.Cc1ccc(C)c(C)c1.O=C(CCS(=O)(=O)[O-])OC12CC3CC(CC(C3)C1)C2.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C1C2CC3CC1CC(S(=O)(=O)[O-])(C3)C2.O=S(=O)([N-]S(=O)(=O)C(F)(F)S(=O)(=O)N1CCN(CCC(F)(F)F)CC1)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/5C18H15S.C16H26.2C13H20O5S.C10H14O4S.C9H12F8N3O6S3.C9H12/c5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2)14-8-15(11(3)4)13(7)16(9-14)12(5)6;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13;14-12(1-2-19(15,16)17)18-13-6-9-3-10(7-13)5-11(4-9)8-13;11-9-7-1-6-2-8(9)5-10(3-6,4-7)15(12,13)14;10-7(11,12)1-2-19-3-5-20(6-4-19)29(25,26)9(16,17)28(23,24)18-27(21,22)8(13,14)15;1-7-4-5-8(2)9(3)6-7/h5*1-15H;8-12H,1-7H3;2*9-11H,1-8H2,(H,15,16,17);6-8H,1-5H2,(H,12,13,14);1-6H2;4-6H,1-3H3/q5*+1;;;;;-1;/p-3
InChIKeyZQIBZTYQXLKILL-UHFFFAOYSA-K
MW2965.89 g/mol
LogP36.28
Rot. Bonds34

About 2-(adamantane-1-carbonyloxy)ethanesulfonate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-methyl-1,3,5-tri(propan-2-yl)benzene;4-oxoadamantane-1-sulfonate;1,2,4-trimethylbenzene;pentakis(triphenylsulfanium)

2-(adamantane-1-carbonyloxy)ethanesulfonate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-methyl-1,3,5-tri(propan-2-yl)benzene;4-oxoadamantane-1-sulfonate;1,2,4-trimethylbenzene;pentakis(triphenylsulfanium) (PubChem CID 162191204) has the molecular formula C160H176F8N3O20S11+ and a molecular weight of 2965.89 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)ethanesulfonate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-methyl-1,3,5-tri(propan-2-yl)benzene;4-oxoadamantane-1-sulfonate;1,2,4-trimethylbenzene;pentakis(triphenylsulfanium).

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)ethanesulfonate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-methyl-1,3,5-tri(propan-2-yl)benzene;4-oxoadamantane-1-sulfonate;1,2,4-trimethylbenzene;pentakis(triphenylsulfanium)
PubChem CID162191204
Molecular FormulaC160H176F8N3O20S11+
Molecular Weight2965.89 g/mol
Exact Mass2962.96
IUPAC Name2-(adamantane-1-carbonyloxy)ethanesulfonate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-methyl-1,3,5-tri(propan-2-yl)benzene;4-oxoadamantane-1-sulfonate;1,2,4-trimethylbenzene;pentakis(triphenylsulfanium)
SMILESCc1c(C(C)C)cc(C(C)C)cc1C(C)C.Cc1ccc(C)c(C)c1.O=C(CCS(=O)(=O)[O-])OC12CC3CC(CC(C3)C1)C2.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C1C2CC3CC1CC(S(=O)(=O)[O-])(C3)C2.O=S(=O)([N-]S(=O)(=O)C(F)(F)S(=O)(=O)N1CCN(CCC(F)(F)F)CC1)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/5C18H15S.C16H26.2C13H20O5S.C10H14O4S.C9H12F8N3O6S3.C9H12/c5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2)14-8-15(11(3)4)13(7)16(9-14)12(5)6;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13;14-12(1-2-19(15,16)17)18-13-6-9-3-10(7-13)5-11(4-9)8-13;11-9-7-1-6-2-8(9)5-10(3-6,4-7)15(12,13)14;10-7(11,12)1-2-19-3-5-20(6-4-19)29(25,26)9(16,17)28(23,24)18-27(21,22)8(13,14)15;1-7-4-5-8(2)9(3)6-7/h5*1-15H;8-12H,1-7H3;2*9-11H,1-8H2,(H,15,16,17);6-8H,1-5H2,(H,12,13,14);1-6H2;4-6H,1-3H3/q5*+1;;;;;-1;/p-3
InChIKeyZQIBZTYQXLKILL-UHFFFAOYSA-K
XLogP36.28
TPSA364.27 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds34
Heavy Atoms202
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002965.89
LogP ≤ 536.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)ethanesulfonate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-methyl-1,3,5-tri(propan-2-yl)benzene;4-oxoadamantane-1-sulfonate;1,2,4-trimethylbenzene;pentakis(triphenylsulfanium)?
The IUPAC name of 2-(adamantane-1-carbonyloxy)ethanesulfonate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-methyl-1,3,5-tri(propan-2-yl)benzene;4-oxoadamantane-1-sulfonate;1,2,4-trimethylbenzene;pentakis(triphenylsulfanium) (CID 162191204) is 2-(adamantane-1-carbonyloxy)ethanesulfonate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-methyl-1,3,5-tri(propan-2-yl)benzene;4-oxoadamantane-1-sulfonate;1,2,4-trimethylbenzene;pentakis(triphenylsulfanium).
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)ethanesulfonate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-methyl-1,3,5-tri(propan-2-yl)benzene;4-oxoadamantane-1-sulfonate;1,2,4-trimethylbenzene;pentakis(triphenylsulfanium)?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)ethanesulfonate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-methyl-1,3,5-tri(propan-2-yl)benzene;4-oxoadamantane-1-sulfonate;1,2,4-trimethylbenzene;pentakis(triphenylsulfanium) is Cc1c(C(C)C)cc(C(C)C)cc1C(C)C.Cc1ccc(C)c(C)c1.O=C(CCS(=O)(=O)[O-])OC12CC3CC(CC(C3)C1)C2.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C1C2CC3CC1CC(S(=O)(=O)[O-])(C3)C2.O=S(=O)([N-]S(=O)(=O)C(F)(F)S(=O)(=O)N1CCN(CCC(F)(F)F)CC1)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)ethanesulfonate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-methyl-1,3,5-tri(propan-2-yl)benzene;4-oxoadamantane-1-sulfonate;1,2,4-trimethylbenzene;pentakis(triphenylsulfanium)?
The InChIKey is ZQIBZTYQXLKILL-UHFFFAOYSA-K. The full InChI is InChI=1S/5C18H15S.C16H26.2C13H20O5S.C10H14O4S.C9H12F8N3O6S3.C9H12/c5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2)14-8-15(11(3)4)13(7)16(9-14)12(5)6;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13;14-12(1-2-19(15,16)17)18-13-6-9-3-10(7-13)5-11(4-9)8-13;11-9-7-1-6-2-8(9)5-10(3-6,4-7)15(12,13)14;10-7(11,12)1-2-19-3-5-20(6-4-19)29(25,26)9(16,17)28(23,24)18-27(21,22)8(13,14)15;1-7-4-5-8(2)9(3)6-7/h5*1-15H;8-12H,1-7H3;2*9-11H,1-8H2,(H,15,16,17);6-8H,1-5H2,(H,12,13,14);1-6H2;4-6H,1-3H3/q5*+1;;;;;-1;/p-3.
What are the key properties of 2-(adamantane-1-carbonyloxy)ethanesulfonate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-methyl-1,3,5-tri(propan-2-yl)benzene;4-oxoadamantane-1-sulfonate;1,2,4-trimethylbenzene;pentakis(triphenylsulfanium)?
2-(adamantane-1-carbonyloxy)ethanesulfonate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-methyl-1,3,5-tri(propan-2-yl)benzene;4-oxoadamantane-1-sulfonate;1,2,4-trimethylbenzene;pentakis(triphenylsulfanium) has a molecular weight of 2965.89 g/mol, XLogP of 36.28, 34 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)ethanesulfonate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-methyl-1,3,5-tri(propan-2-yl)benzene;4-oxoadamantane-1-sulfonate;1,2,4-trimethylbenzene;pentakis(triphenylsulfanium) is sourced from PubChem (CID 162191204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).