(4,7,7-trimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

C11H17O4S- — CID 170545467

IUPAC(4,7,7-trimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC12CCC(CS(=O)(=O)[O-])(C(=O)C1)C2(C)C
InChIInChI=1S/C11H18O4S/c1-9(2)10(3)4-5-11(9,8(12)6-10)7-16(13,14)15/h4-7H2,1-3H3,(H,13,14,15)/p-1
InChIKeyFEQBDWMJSSNPOJ-UHFFFAOYSA-M
MW245.32 g/mol
LogP1.32
Rot. Bonds2

About (4,7,7-trimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

(4,7,7-trimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 170545467) has the molecular formula C11H17O4S- and a molecular weight of 245.32 g/mol. Its IUPAC name is (4,7,7-trimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

Molecular Properties

Compound Name(4,7,7-trimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
PubChem CID170545467
Molecular FormulaC11H17O4S-
Molecular Weight245.32 g/mol
Exact Mass245.09
IUPAC Name(4,7,7-trimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC12CCC(CS(=O)(=O)[O-])(C(=O)C1)C2(C)C
InChIInChI=1S/C11H18O4S/c1-9(2)10(3)4-5-11(9,8(12)6-10)7-16(13,14)15/h4-7H2,1-3H3,(H,13,14,15)/p-1
InChIKeyFEQBDWMJSSNPOJ-UHFFFAOYSA-M
XLogP1.32
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4,7,7-trimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate with MolForge

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Related Compounds

(1R,4S)-4,7,7-trimethyl-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 58446736
(1S,4R)-4,7,7-trimethyl-1-propan-2-ylsulfonylbicyclo[2.2.1]heptan-2-one
CID 59093058
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tetramethylazanium
CID 87130560
(1S,4R)-4,7,7-trimethyl-1-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 71176840
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;piperazine
CID 25085712
[(1S,3S,4S)-3-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
CID 7017192
[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate;dipropylazanium
CID 139201811
bis(diaminomethylidene(methyl)azanium);bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate)
CID 139195210
[4-(1-ethenoxyethoxy)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 87407603
bis(4-fluorophenyl)iodanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 23114451
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tris(2,4,6-triethoxyphenyl)sulfanium
CID 161131614
tetrakis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate);tetrakis(15-methyl-13-aza-15-azoniabicyclo[10.2.1]pentadeca-1(14),12(15)-diene)
CID 139181058

Frequently Asked Questions

What is the IUPAC name of (4,7,7-trimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The IUPAC name of (4,7,7-trimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (CID 170545467) is (4,7,7-trimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.
What is the SMILES notation for (4,7,7-trimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The canonical SMILES for (4,7,7-trimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is CC12CCC(CS(=O)(=O)[O-])(C(=O)C1)C2(C)C.
What is the InChIKey of (4,7,7-trimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The InChIKey is FEQBDWMJSSNPOJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18O4S/c1-9(2)10(3)4-5-11(9,8(12)6-10)7-16(13,14)15/h4-7H2,1-3H3,(H,13,14,15)/p-1.
What are the key properties of (4,7,7-trimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
(4,7,7-trimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate has a molecular weight of 245.32 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,7,7-trimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is sourced from PubChem (CID 170545467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).