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

C22H24O4S — CID 174507031

IUPACphenyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-phenylmethanesulfonate
SMILESCC1(C)C2CCC1(C(c1ccccc1)S(=O)(=O)Oc1ccccc1)C(=O)C2
InChIInChI=1S/C22H24O4S/c1-21(2)17-13-14-22(21,19(23)15-17)20(16-9-5-3-6-10-16)27(24,25)26-18-11-7-4-8-12-18/h3-12,17,20H,13-15H2,1-2H3
InChIKeyPOLWDHLDJZNSAB-UHFFFAOYSA-N
MW384.50 g/mol
LogP4.53
Rot. Bonds5

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

phenyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-phenylmethanesulfonate (PubChem CID 174507031) has the molecular formula C22H24O4S and a molecular weight of 384.50 g/mol. Its IUPAC name is phenyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-phenylmethanesulfonate.

Molecular Properties

Compound Namephenyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-phenylmethanesulfonate
PubChem CID174507031
Molecular FormulaC22H24O4S
Molecular Weight384.50 g/mol
Exact Mass384.14
IUPAC Namephenyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-phenylmethanesulfonate
SMILESCC1(C)C2CCC1(C(c1ccccc1)S(=O)(=O)Oc1ccccc1)C(=O)C2
InChIInChI=1S/C22H24O4S/c1-21(2)17-13-14-22(21,19(23)15-17)20(16-9-5-3-6-10-16)27(24,25)26-18-11-7-4-8-12-18/h3-12,17,20H,13-15H2,1-2H3
InChIKeyPOLWDHLDJZNSAB-UHFFFAOYSA-N
XLogP4.53
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-iodomethanesulfonate
CID 175281567
(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
(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
7,7-dimethyl-1-[(Z)-2-phenylethenyl]bicyclo[2.2.1]heptan-2-one
CID 135289881
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(2-hydroxy-1-phenylpropyl)methanesulfonamide
CID 59854274
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl 3-amino-3-phenylpropanoate
CID 174730955

Frequently Asked Questions

What is the IUPAC name of phenyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-phenylmethanesulfonate?
The IUPAC name of phenyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-phenylmethanesulfonate (CID 174507031) is phenyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-phenylmethanesulfonate.
What is the SMILES notation for phenyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-phenylmethanesulfonate?
The canonical SMILES for phenyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-phenylmethanesulfonate is CC1(C)C2CCC1(C(c1ccccc1)S(=O)(=O)Oc1ccccc1)C(=O)C2.
What is the InChIKey of phenyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-phenylmethanesulfonate?
The InChIKey is POLWDHLDJZNSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O4S/c1-21(2)17-13-14-22(21,19(23)15-17)20(16-9-5-3-6-10-16)27(24,25)26-18-11-7-4-8-12-18/h3-12,17,20H,13-15H2,1-2H3.
What are the key properties of phenyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-phenylmethanesulfonate?
phenyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-phenylmethanesulfonate has a molecular weight of 384.50 g/mol, XLogP of 4.53, 5 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)-phenylmethanesulfonate is sourced from PubChem (CID 174507031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).