[(1S,3S,4S)-3-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate

C10H14BrO4S- — CID 7017192

IUPAC[(1S,3S,4S)-3-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)[O-])C(=O)[C@H]2Br
InChIInChI=1S/C10H15BrO4S/c1-9(2)6-3-4-10(9,5-16(13,14)15)8(12)7(6)11/h6-7H,3-5H2,1-2H3,(H,13,14,15)/p-1/t6-,7+,10-/m1/s1
InChIKeyXUJHKPSBHDQIOD-MATHAZKKSA-M
MW310.19 g/mol
LogP1.30
Rot. Bonds2

About [(1S,3S,4S)-3-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate

[(1S,3S,4S)-3-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate (PubChem CID 7017192) has the molecular formula C10H14BrO4S- and a molecular weight of 310.19 g/mol. Its IUPAC name is [(1S,3S,4S)-3-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate.

Molecular Properties

Compound Name[(1S,3S,4S)-3-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
PubChem CID7017192
Molecular FormulaC10H14BrO4S-
Molecular Weight310.19 g/mol
Exact Mass308.98
IUPAC Name[(1S,3S,4S)-3-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)[O-])C(=O)[C@H]2Br
InChIInChI=1S/C10H15BrO4S/c1-9(2)6-3-4-10(9,5-16(13,14)15)8(12)7(6)11/h6-7H,3-5H2,1-2H3,(H,13,14,15)/p-1/t6-,7+,10-/m1/s1
InChIKeyXUJHKPSBHDQIOD-MATHAZKKSA-M
XLogP1.30
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4S)-3-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?
The IUPAC name of [(1S,3S,4S)-3-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate (CID 7017192) is [(1S,3S,4S)-3-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate.
What is the SMILES notation for [(1S,3S,4S)-3-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?
The canonical SMILES for [(1S,3S,4S)-3-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)[O-])C(=O)[C@H]2Br.
What is the InChIKey of [(1S,3S,4S)-3-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?
The InChIKey is XUJHKPSBHDQIOD-MATHAZKKSA-M. The full InChI is InChI=1S/C10H15BrO4S/c1-9(2)6-3-4-10(9,5-16(13,14)15)8(12)7(6)11/h6-7H,3-5H2,1-2H3,(H,13,14,15)/p-1/t6-,7+,10-/m1/s1.
What are the key properties of [(1S,3S,4S)-3-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?
[(1S,3S,4S)-3-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate has a molecular weight of 310.19 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4S)-3-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate is sourced from PubChem (CID 7017192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).