[(1R,2S,4S,6R)-6-nitro-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate

C14H17NO5S — CID 11890263

IUPAC[(1R,2S,4S,6R)-6-nitro-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2C[C@H]3C[C@@H]2[C@H]([N+](=O)[O-])C3)cc1
InChIInChI=1S/C14H17NO5S/c1-9-2-4-11(5-3-9)21(18,19)20-14-8-10-6-12(14)13(7-10)15(16)17/h2-5,10,12-14H,6-8H2,1H3/t10-,12+,13+,14-/m0/s1
InChIKeyDBUTUPHCSIRUQR-ASEORRQLSA-N
MW311.36 g/mol
LogP2.14
Rot. Bonds4

About [(1R,2S,4S,6R)-6-nitro-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate

[(1R,2S,4S,6R)-6-nitro-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate (PubChem CID 11890263) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is [(1R,2S,4S,6R)-6-nitro-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,2S,4S,6R)-6-nitro-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate
PubChem CID11890263
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name[(1R,2S,4S,6R)-6-nitro-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2C[C@H]3C[C@@H]2[C@H]([N+](=O)[O-])C3)cc1
InChIInChI=1S/C14H17NO5S/c1-9-2-4-11(5-3-9)21(18,19)20-14-8-10-6-12(14)13(7-10)15(16)17/h2-5,10,12-14H,6-8H2,1H3/t10-,12+,13+,14-/m0/s1
InChIKeyDBUTUPHCSIRUQR-ASEORRQLSA-N
XLogP2.14
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[(1S,2R,4S,6S)-6-nitro-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate
CID 98774272
[(1R,2S,4S,6R)-6-methoxy-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate
CID 11887721
methyl (1S,2S,4R,6R)-6-(4-methylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carboxylate
CID 11889227
[(1S,2S,3R,5R,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate
CID 98163781
[(1S,2S,3S,5S,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate
CID 98163780
[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 13407996
4-pentacyclo[5.4.0.02,6.03,11.08,10]undecanyl 4-methylbenzenesulfonate
CID 117069448
[(3S,4S)-4-(4-methylphenyl)sulfonyloxy-1,1-dioxothiolan-3-yl] 4-methylbenzenesulfonate
CID 98121390
[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl] 4-methylbenzenesulfonate
CID 94037460
(7-cyano-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate
CID 562850
[(4R,9S)-9-(4-methylphenyl)sulfonyloxy-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl] 4-methylbenzenesulfonate
CID 12536934
adamantane;ethyl 4-methylbenzenesulfonate
CID 175411135

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S,6R)-6-nitro-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1R,2S,4S,6R)-6-nitro-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate (CID 11890263) is [(1R,2S,4S,6R)-6-nitro-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,2S,4S,6R)-6-nitro-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,2S,4S,6R)-6-nitro-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2C[C@H]3C[C@@H]2[C@H]([N+](=O)[O-])C3)cc1.
What is the InChIKey of [(1R,2S,4S,6R)-6-nitro-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate?
The InChIKey is DBUTUPHCSIRUQR-ASEORRQLSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-9-2-4-11(5-3-9)21(18,19)20-14-8-10-6-12(14)13(7-10)15(16)17/h2-5,10,12-14H,6-8H2,1H3/t10-,12+,13+,14-/m0/s1.
What are the key properties of [(1R,2S,4S,6R)-6-nitro-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate?
[(1R,2S,4S,6R)-6-nitro-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate has a molecular weight of 311.36 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S,6R)-6-nitro-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11890263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).