phenyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-iodomethanesulfonate

C16H19IO4S — CID 175281567

IUPACphenyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-iodomethanesulfonate
SMILESCC1(C)C2CCC1(C(I)S(=O)(=O)Oc1ccccc1)C(=O)C2
InChIInChI=1S/C16H19IO4S/c1-15(2)11-8-9-16(15,13(18)10-11)14(17)22(19,20)21-12-6-4-3-5-7-12/h3-7,11,14H,8-10H2,1-2H3
InChIKeyCRMPYXYGBHOELT-UHFFFAOYSA-N
MW434.30 g/mol
LogP3.55
Rot. Bonds4

About phenyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-iodomethanesulfonate

phenyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-iodomethanesulfonate (PubChem CID 175281567) has the molecular formula C16H19IO4S and a molecular weight of 434.30 g/mol. Its IUPAC name is phenyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-iodomethanesulfonate.

Molecular Properties

Compound Namephenyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-iodomethanesulfonate
PubChem CID175281567
Molecular FormulaC16H19IO4S
Molecular Weight434.30 g/mol
Exact Mass434.00
IUPAC Namephenyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-iodomethanesulfonate
SMILESCC1(C)C2CCC1(C(I)S(=O)(=O)Oc1ccccc1)C(=O)C2
InChIInChI=1S/C16H19IO4S/c1-15(2)11-8-9-16(15,13(18)10-11)14(17)22(19,20)21-12-6-4-3-5-7-12/h3-7,11,14H,8-10H2,1-2H3
InChIKeyCRMPYXYGBHOELT-UHFFFAOYSA-N
XLogP3.55
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.30
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze phenyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-iodomethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-phenylmethanesulfonate
CID 174507031
(1R,4S)-7,7-dimethyl-1-propan-2-ylbicyclo[2.2.1]heptan-2-one
CID 129386391
phenyl 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate
CID 18834306
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethanesulfonic acid
CID 57367048
bromo-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonyl chloride
CID 91306431
7,7-dimethyl-1-(phenoxymethyl)bicyclo[2.2.1]heptan-2-one
CID 174371835
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-(2-sulfanylidene-4H-imidazol-3-yl)methanesulfonic acid
CID 87554572
(2-oxocyclohexyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-sulfanylmethanesulfonate
CID 174480203
(1R,4R)-1-(1,2-dihydroxyethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 15479319
(1S,4R)-1-[(1S)-1,2-dibromoethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 12014132
(4-tert-butylphenyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenylsulfanium
CID 22593363
phenol;selane;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 172999582

Frequently Asked Questions

What is the IUPAC name of phenyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-iodomethanesulfonate?
The IUPAC name of phenyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-iodomethanesulfonate (CID 175281567) is phenyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-iodomethanesulfonate.
What is the SMILES notation for phenyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-iodomethanesulfonate?
The canonical SMILES for phenyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-iodomethanesulfonate is CC1(C)C2CCC1(C(I)S(=O)(=O)Oc1ccccc1)C(=O)C2.
What is the InChIKey of phenyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-iodomethanesulfonate?
The InChIKey is CRMPYXYGBHOELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19IO4S/c1-15(2)11-8-9-16(15,13(18)10-11)14(17)22(19,20)21-12-6-4-3-5-7-12/h3-7,11,14H,8-10H2,1-2H3.
What are the key properties of phenyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-iodomethanesulfonate?
phenyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-iodomethanesulfonate has a molecular weight of 434.30 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-iodomethanesulfonate is sourced from PubChem (CID 175281567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).