bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);bis(4-(thiolan-1-ium-1-yl)naphthalen-1-ol)

C118H142F14O24S8 — CID 159753921

IUPACbis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);bis(4-(thiolan-1-ium-1-yl)naphthalen-1-ol)
SMILESCCCCOc1ccc([S+]2CCCC2)c2ccccc12.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.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.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.Oc1ccc([S+]2CCCC2)c2ccccc12.Oc1ccc([S+]2CCCC2)c2ccccc12
InChIInChI=1S/2C18H23OS.2C14H17F5O5S.2C14H14OS.2C13H18F2O5S/c2*1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;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;2*15-13-7-8-14(16-9-3-4-10-16)12-6-2-1-5-11(12)13;2*14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h2*4-5,8-11H,2-3,6-7,12-14H2,1H3;2*7-10H,1-6H2,(H,21,22,23);2*1-2,5-8H,3-4,9-10H2;2*8-10H,1-7H2,(H,17,18,19)/q2*+1;;;;;;/p-2
InChIKeyNDZTVIRBJJLVQI-UHFFFAOYSA-L
MW2466.92 g/mol
LogP25.61
Rot. Bonds28

About bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);bis(4-(thiolan-1-ium-1-yl)naphthalen-1-ol)

bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);bis(4-(thiolan-1-ium-1-yl)naphthalen-1-ol) (PubChem CID 159753921) has the molecular formula C118H142F14O24S8 and a molecular weight of 2466.92 g/mol. Its IUPAC name is bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);bis(4-(thiolan-1-ium-1-yl)naphthalen-1-ol).

Molecular Properties

Compound Namebis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);bis(4-(thiolan-1-ium-1-yl)naphthalen-1-ol)
PubChem CID159753921
Molecular FormulaC118H142F14O24S8
Molecular Weight2466.92 g/mol
Exact Mass2464.74
IUPAC Namebis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);bis(4-(thiolan-1-ium-1-yl)naphthalen-1-ol)
SMILESCCCCOc1ccc([S+]2CCCC2)c2ccccc12.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.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.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.Oc1ccc([S+]2CCCC2)c2ccccc12.Oc1ccc([S+]2CCCC2)c2ccccc12
InChIInChI=1S/2C18H23OS.2C14H17F5O5S.2C14H14OS.2C13H18F2O5S/c2*1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;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;2*15-13-7-8-14(16-9-3-4-10-16)12-6-2-1-5-11(12)13;2*14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h2*4-5,8-11H,2-3,6-7,12-14H2,1H3;2*7-10H,1-6H2,(H,21,22,23);2*1-2,5-8H,3-4,9-10H2;2*8-10H,1-7H2,(H,17,18,19)/q2*+1;;;;;;/p-2
InChIKeyNDZTVIRBJJLVQI-UHFFFAOYSA-L
XLogP25.61
TPSA392.92 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds28
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002466.92
LogP ≤ 525.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

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 bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);bis(4-(thiolan-1-ium-1-yl)naphthalen-1-ol) with MolForge

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Related Compounds

4-Hydroxynaphthyl-1-tetrahydrothiophenium 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropanesulfonate
CID 86662326
4-(2,2,2-Trifluoroethoxy)-1-naphthyl-tetrahydrothiophenium 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 86664293
4-(2,2,2-Trifluoroethoxy)-1-naphthyl-tetrahydrothiophenium 1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyloxy)-1-propanesulfonate
CID 86664295
4-(2,2,2-Trifluoroethoxy)-1-naphthyl-tetrahydrothiophenium 1,1,3,3,3-pentafluoro-2-(3,7,12-trioxocholanoyloxy)-1-propanesulfonate
CID 86664298
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium
CID 87139299
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thiolan-1-ium
CID 87139420
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium
CID 87139423
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 87339482
2-[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 87339676
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium
CID 87452570
[2-[1-(4-Butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate
CID 87452571
[4-[1-(4-Butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-3,4,4-trifluorobutyl] adamantane-1-carboxylate
CID 89858851

Frequently Asked Questions

What is the IUPAC name of bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);bis(4-(thiolan-1-ium-1-yl)naphthalen-1-ol)?
The IUPAC name of bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);bis(4-(thiolan-1-ium-1-yl)naphthalen-1-ol) (CID 159753921) is bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);bis(4-(thiolan-1-ium-1-yl)naphthalen-1-ol).
What is the SMILES notation for bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);bis(4-(thiolan-1-ium-1-yl)naphthalen-1-ol)?
The canonical SMILES for bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);bis(4-(thiolan-1-ium-1-yl)naphthalen-1-ol) is CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.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.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.Oc1ccc([S+]2CCCC2)c2ccccc12.Oc1ccc([S+]2CCCC2)c2ccccc12.
What is the InChIKey of bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);bis(4-(thiolan-1-ium-1-yl)naphthalen-1-ol)?
The InChIKey is NDZTVIRBJJLVQI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H23OS.2C14H17F5O5S.2C14H14OS.2C13H18F2O5S/c2*1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;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;2*15-13-7-8-14(16-9-3-4-10-16)12-6-2-1-5-11(12)13;2*14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h2*4-5,8-11H,2-3,6-7,12-14H2,1H3;2*7-10H,1-6H2,(H,21,22,23);2*1-2,5-8H,3-4,9-10H2;2*8-10H,1-7H2,(H,17,18,19)/q2*+1;;;;;;/p-2.
What are the key properties of bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);bis(4-(thiolan-1-ium-1-yl)naphthalen-1-ol)?
bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);bis(4-(thiolan-1-ium-1-yl)naphthalen-1-ol) has a molecular weight of 2466.92 g/mol, XLogP of 25.61, 28 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);bis(4-(thiolan-1-ium-1-yl)naphthalen-1-ol) is sourced from PubChem (CID 159753921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).