[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 2,4,6-tri(propan-2-yl)benzenesulfonate

C22H34O3S — CID 14784013

IUPAC[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)O[C@@H]2C[C@@H]3CC[C@H]2C3)c(C(C)C)c1
InChIInChI=1S/C22H34O3S/c1-13(2)18-11-19(14(3)4)22(20(12-18)15(5)6)26(23,24)25-21-10-16-7-8-17(21)9-16/h11-17,21H,7-10H2,1-6H3/t16-,17+,21-/m1/s1
InChIKeyUSNIXVPYSBPFFK-LLGFUMIMSA-N
MW378.58 g/mol
LogP5.95
Rot. Bonds6

About [(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 2,4,6-tri(propan-2-yl)benzenesulfonate

[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 14784013) has the molecular formula C22H34O3S and a molecular weight of 378.58 g/mol. Its IUPAC name is [(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Name[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 2,4,6-tri(propan-2-yl)benzenesulfonate
PubChem CID14784013
Molecular FormulaC22H34O3S
Molecular Weight378.58 g/mol
Exact Mass378.22
IUPAC Name[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)O[C@@H]2C[C@@H]3CC[C@H]2C3)c(C(C)C)c1
InChIInChI=1S/C22H34O3S/c1-13(2)18-11-19(14(3)4)22(20(12-18)15(5)6)26(23,24)25-21-10-16-7-8-17(21)9-16/h11-17,21H,7-10H2,1-6H3/t16-,17+,21-/m1/s1
InChIKeyUSNIXVPYSBPFFK-LLGFUMIMSA-N
XLogP5.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.58
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The IUPAC name of [(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 2,4,6-tri(propan-2-yl)benzenesulfonate (CID 14784013) is [(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 2,4,6-tri(propan-2-yl)benzenesulfonate.
What is the SMILES notation for [(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The canonical SMILES for [(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 2,4,6-tri(propan-2-yl)benzenesulfonate is CC(C)c1cc(C(C)C)c(S(=O)(=O)O[C@@H]2C[C@@H]3CC[C@H]2C3)c(C(C)C)c1.
What is the InChIKey of [(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The InChIKey is USNIXVPYSBPFFK-LLGFUMIMSA-N. The full InChI is InChI=1S/C22H34O3S/c1-13(2)18-11-19(14(3)4)22(20(12-18)15(5)6)26(23,24)25-21-10-16-7-8-17(21)9-16/h11-17,21H,7-10H2,1-6H3/t16-,17+,21-/m1/s1.
What are the key properties of [(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 378.58 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 14784013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).