2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[2-(2-methoxyethoxy)ethoxy]naphthalene;thiolan-1-ium

C33H43F5O8S2 — CID 86662329

IUPAC2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[2-(2-methoxyethoxy)ethoxy]naphthalene;thiolan-1-ium
SMILESC1CC[SH+]C1.COCCOCCOc1cccc2ccccc12.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H18O3.C14H17F5O5S.C4H8S/c1-16-9-10-17-11-12-18-15-8-4-6-13-5-2-3-7-14(13)15;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;1-2-4-5-3-1/h2-8H,9-12H2,1H3;7-10H,1-6H2,(H,21,22,23);1-4H2
InChIKeyKJJGABODLOQPOQ-UHFFFAOYSA-N
MW726.82 g/mol
LogP6.29
Rot. Bonds11

About 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[2-(2-methoxyethoxy)ethoxy]naphthalene;thiolan-1-ium

2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[2-(2-methoxyethoxy)ethoxy]naphthalene;thiolan-1-ium (PubChem CID 86662329) has the molecular formula C33H43F5O8S2 and a molecular weight of 726.82 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[2-(2-methoxyethoxy)ethoxy]naphthalene;thiolan-1-ium.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[2-(2-methoxyethoxy)ethoxy]naphthalene;thiolan-1-ium
PubChem CID86662329
Molecular FormulaC33H43F5O8S2
Molecular Weight726.82 g/mol
Exact Mass726.23
IUPAC Name2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[2-(2-methoxyethoxy)ethoxy]naphthalene;thiolan-1-ium
SMILESC1CC[SH+]C1.COCCOCCOc1cccc2ccccc12.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H18O3.C14H17F5O5S.C4H8S/c1-16-9-10-17-11-12-18-15-8-4-6-13-5-2-3-7-14(13)15;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;1-2-4-5-3-1/h2-8H,9-12H2,1H3;7-10H,1-6H2,(H,21,22,23);1-4H2
InChIKeyKJJGABODLOQPOQ-UHFFFAOYSA-N
XLogP6.29
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.82
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-Methoxyethoxy)naphthalene 1-tetrahydrothiophenium 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropanesulfonate
CID 86662328
2-(2-(2-Methoxyethoxy)ethoxy)ethoxyl-naphthalene 1-tetrahydrothiophenium 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropanesulfonate
CID 86662331
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

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[2-(2-methoxyethoxy)ethoxy]naphthalene;thiolan-1-ium?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[2-(2-methoxyethoxy)ethoxy]naphthalene;thiolan-1-ium (CID 86662329) is 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[2-(2-methoxyethoxy)ethoxy]naphthalene;thiolan-1-ium.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[2-(2-methoxyethoxy)ethoxy]naphthalene;thiolan-1-ium?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[2-(2-methoxyethoxy)ethoxy]naphthalene;thiolan-1-ium is C1CC[SH+]C1.COCCOCCOc1cccc2ccccc12.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[2-(2-methoxyethoxy)ethoxy]naphthalene;thiolan-1-ium?
The InChIKey is KJJGABODLOQPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3.C14H17F5O5S.C4H8S/c1-16-9-10-17-11-12-18-15-8-4-6-13-5-2-3-7-14(13)15;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;1-2-4-5-3-1/h2-8H,9-12H2,1H3;7-10H,1-6H2,(H,21,22,23);1-4H2.
What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[2-(2-methoxyethoxy)ethoxy]naphthalene;thiolan-1-ium?
2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[2-(2-methoxyethoxy)ethoxy]naphthalene;thiolan-1-ium has a molecular weight of 726.82 g/mol, XLogP of 6.29, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[2-(2-methoxyethoxy)ethoxy]naphthalene;thiolan-1-ium is sourced from PubChem (CID 86662329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).