carbanylium;2-(3-methyladamantane-1-carbonyl)oxyethanesulfonate

C15H24O5S — CID 160838459

IUPACcarbanylium;2-(3-methyladamantane-1-carbonyl)oxyethanesulfonate
SMILESCC12CC3CC(C1)CC(C(=O)OCCS(=O)(=O)[O-])(C3)C2.[CH3+]
InChIInChI=1S/C14H22O5S.CH3/c1-13-5-10-4-11(6-13)8-14(7-10,9-13)12(15)19-2-3-20(16,17)18;/h10-11H,2-9H2,1H3,(H,16,17,18);1H3/q;+1/p-1
InChIKeySHSAZFZXAYFEJZ-UHFFFAOYSA-M
MW316.42 g/mol
LogP2.13
Rot. Bonds4

About carbanylium;2-(3-methyladamantane-1-carbonyl)oxyethanesulfonate

carbanylium;2-(3-methyladamantane-1-carbonyl)oxyethanesulfonate (PubChem CID 160838459) has the molecular formula C15H24O5S and a molecular weight of 316.42 g/mol. Its IUPAC name is carbanylium;2-(3-methyladamantane-1-carbonyl)oxyethanesulfonate.

Molecular Properties

Compound Namecarbanylium;2-(3-methyladamantane-1-carbonyl)oxyethanesulfonate
PubChem CID160838459
Molecular FormulaC15H24O5S
Molecular Weight316.42 g/mol
Exact Mass316.13
IUPAC Namecarbanylium;2-(3-methyladamantane-1-carbonyl)oxyethanesulfonate
SMILESCC12CC3CC(C1)CC(C(=O)OCCS(=O)(=O)[O-])(C3)C2.[CH3+]
InChIInChI=1S/C14H22O5S.CH3/c1-13-5-10-4-11(6-13)8-14(7-10,9-13)12(15)19-2-3-20(16,17)18;/h10-11H,2-9H2,1H3,(H,16,17,18);1H3/q;+1/p-1
InChIKeySHSAZFZXAYFEJZ-UHFFFAOYSA-M
XLogP2.13
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-methyladamantane-1-carboxylate
CID 91035381
2-acetyloxyethanesulfonate;adamantane
CID 90789573
2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate
CID 153471769
3-(1-adamantyl)-3-oxopropane-1-sulfonate
CID 156663669
2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid
CID 88912289
2-ethoxy-1-(3-methyl-1-adamantyl)ethanone
CID 115782887
bis[2-(dimethylamino)ethyl] adamantane-1,3-dicarboxylate dichloride
CID 21205610
butyl 3-(3-butoxycarbonyl-1-adamantyl)adamantane-1-carboxylate
CID 139894352
sodium 1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate
CID 86678053
2-cyclohexyl-1-(3-methyl-1-adamantyl)ethanone
CID 114967613
1-(3-methyl-1-adamantyl)nonan-1-one
CID 114966838
4-methoxy-4-methyl-1-(3-methyl-1-adamantyl)pentan-1-one
CID 103024714

Frequently Asked Questions

What is the IUPAC name of carbanylium;2-(3-methyladamantane-1-carbonyl)oxyethanesulfonate?
The IUPAC name of carbanylium;2-(3-methyladamantane-1-carbonyl)oxyethanesulfonate (CID 160838459) is carbanylium;2-(3-methyladamantane-1-carbonyl)oxyethanesulfonate.
What is the SMILES notation for carbanylium;2-(3-methyladamantane-1-carbonyl)oxyethanesulfonate?
The canonical SMILES for carbanylium;2-(3-methyladamantane-1-carbonyl)oxyethanesulfonate is CC12CC3CC(C1)CC(C(=O)OCCS(=O)(=O)[O-])(C3)C2.[CH3+].
What is the InChIKey of carbanylium;2-(3-methyladamantane-1-carbonyl)oxyethanesulfonate?
The InChIKey is SHSAZFZXAYFEJZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H22O5S.CH3/c1-13-5-10-4-11(6-13)8-14(7-10,9-13)12(15)19-2-3-20(16,17)18;/h10-11H,2-9H2,1H3,(H,16,17,18);1H3/q;+1/p-1.
What are the key properties of carbanylium;2-(3-methyladamantane-1-carbonyl)oxyethanesulfonate?
carbanylium;2-(3-methyladamantane-1-carbonyl)oxyethanesulfonate has a molecular weight of 316.42 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbanylium;2-(3-methyladamantane-1-carbonyl)oxyethanesulfonate is sourced from PubChem (CID 160838459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).