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

C16H19NO6S — CID 22593402

IUPAC(4-nitrophenyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)C2
InChIInChI=1S/C16H19NO6S/c1-15(2)11-7-8-16(15,14(18)9-11)10-24(21,22)23-13-5-3-12(4-6-13)17(19)20/h3-6,11H,7-10H2,1-2H3
InChIKeyPFSOITLJWYQDCJ-UHFFFAOYSA-N
MW353.40 g/mol
LogP2.70
Rot. Bonds5

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

(4-nitrophenyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 22593402) has the molecular formula C16H19NO6S and a molecular weight of 353.40 g/mol. Its IUPAC name is (4-nitrophenyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

Molecular Properties

Compound Name(4-nitrophenyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
PubChem CID22593402
Molecular FormulaC16H19NO6S
Molecular Weight353.40 g/mol
Exact Mass353.09
IUPAC Name(4-nitrophenyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)C2
InChIInChI=1S/C16H19NO6S/c1-15(2)11-7-8-16(15,14(18)9-11)10-24(21,22)23-13-5-3-12(4-6-13)17(19)20/h3-6,11H,7-10H2,1-2H3
InChIKeyPFSOITLJWYQDCJ-UHFFFAOYSA-N
XLogP2.70
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-(4-nitrophenyl)-2-oxoethyl] [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
CID 57386989
(4-tert-butylphenyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenylsulfanium
CID 22593363
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-nitrophenyl)-phenyliodanium
CID 22389813
CID 53427530
CID 53427530
4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-2,6-diiodobenzenesulfonic acid
CID 177131525
[2-cyano-2-[4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]phenyl]ethyl] 2,6-difluorobenzoate
CID 170691297
[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyloxy-diethylstannyl] [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
CID 124629749
[methoxy(dimethyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139975023
[dihydroxy(phenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 175132930
[(Z)-[(3E)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxyimino]butan-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 20811032
(2,5-dioxopyrrolidin-1-yl) [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
CID 15404531
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tetramethylazanium
CID 87130560

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The IUPAC name of (4-nitrophenyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (CID 22593402) is (4-nitrophenyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.
What is the SMILES notation for (4-nitrophenyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The canonical SMILES for (4-nitrophenyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is CC1(C)C2CCC1(CS(=O)(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)C2.
What is the InChIKey of (4-nitrophenyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The InChIKey is PFSOITLJWYQDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO6S/c1-15(2)11-7-8-16(15,14(18)9-11)10-24(21,22)23-13-5-3-12(4-6-13)17(19)20/h3-6,11H,7-10H2,1-2H3.
What are the key properties of (4-nitrophenyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
(4-nitrophenyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate has a molecular weight of 353.40 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is sourced from PubChem (CID 22593402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).