[(1S,2R,5S)-2-bicyclo[3.2.0]heptanyl] 4-bromobenzenesulfonate

C13H15BrO3S — CID 98626241

IUPAC[(1S,2R,5S)-2-bicyclo[3.2.0]heptanyl] 4-bromobenzenesulfonate
SMILESO=S(=O)(O[C@@H]1CC[C@@H]2CC[C@@H]21)c1ccc(Br)cc1
InChIInChI=1S/C13H15BrO3S/c14-10-3-5-11(6-4-10)18(15,16)17-13-8-2-9-1-7-12(9)13/h3-6,9,12-13H,1-2,7-8H2/t9-,12-,13+/m0/s1
InChIKeyICMSWNALDAFPPO-TVYUQYBPSA-N
MW331.23 g/mol
LogP3.34
Rot. Bonds3

About [(1S,2R,5S)-2-bicyclo[3.2.0]heptanyl] 4-bromobenzenesulfonate

[(1S,2R,5S)-2-bicyclo[3.2.0]heptanyl] 4-bromobenzenesulfonate (PubChem CID 98626241) has the molecular formula C13H15BrO3S and a molecular weight of 331.23 g/mol. Its IUPAC name is [(1S,2R,5S)-2-bicyclo[3.2.0]heptanyl] 4-bromobenzenesulfonate.

Molecular Properties

Compound Name[(1S,2R,5S)-2-bicyclo[3.2.0]heptanyl] 4-bromobenzenesulfonate
PubChem CID98626241
Molecular FormulaC13H15BrO3S
Molecular Weight331.23 g/mol
Exact Mass329.99
IUPAC Name[(1S,2R,5S)-2-bicyclo[3.2.0]heptanyl] 4-bromobenzenesulfonate
SMILESO=S(=O)(O[C@@H]1CC[C@@H]2CC[C@@H]21)c1ccc(Br)cc1
InChIInChI=1S/C13H15BrO3S/c14-10-3-5-11(6-4-10)18(15,16)17-13-8-2-9-1-7-12(9)13/h3-6,9,12-13H,1-2,7-8H2/t9-,12-,13+/m0/s1
InChIKeyICMSWNALDAFPPO-TVYUQYBPSA-N
XLogP3.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.23
LogP ≤ 53.34
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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Related Compounds

[(1S,2S,3S,4R,5R,7S,8R,9R,10S)-5-pentacyclo[6.4.0.02,10.03,7.04,9]dodecanyl] 4-bromobenzenesulfonate
CID 124776598
5-pentacyclo[6.4.0.02,10.03,7.04,9]dodecanyl 4-bromobenzenesulfonate
CID 90487283
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-bromobenzenesulfonate;hydrochloride
CID 2728860
(2-cyclohexylcyclohexyl) 4-methylbenzenesulfonate
CID 18989073
[(2S)-9-oxabicyclo[4.2.1]nonan-2-yl] 4-bromobenzenesulfonate
CID 90487066
(7-cyano-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate
CID 562850
chloro 4-bromobenzenesulfonate
CID 118528589
[(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
[(6aR)-2-(5-methylthiophene-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl] 4-methylbenzenesulfonate
CID 174161311
[(3aR,4R,7aR)-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-4-yl] 4-nitrobenzenesulfonate
CID 125468004
[3-[(4-bromophenyl)methylidene]cyclobutyl] 4-methylbenzenesulfonate
CID 102469892

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-2-bicyclo[3.2.0]heptanyl] 4-bromobenzenesulfonate?
The IUPAC name of [(1S,2R,5S)-2-bicyclo[3.2.0]heptanyl] 4-bromobenzenesulfonate (CID 98626241) is [(1S,2R,5S)-2-bicyclo[3.2.0]heptanyl] 4-bromobenzenesulfonate.
What is the SMILES notation for [(1S,2R,5S)-2-bicyclo[3.2.0]heptanyl] 4-bromobenzenesulfonate?
The canonical SMILES for [(1S,2R,5S)-2-bicyclo[3.2.0]heptanyl] 4-bromobenzenesulfonate is O=S(=O)(O[C@@H]1CC[C@@H]2CC[C@@H]21)c1ccc(Br)cc1.
What is the InChIKey of [(1S,2R,5S)-2-bicyclo[3.2.0]heptanyl] 4-bromobenzenesulfonate?
The InChIKey is ICMSWNALDAFPPO-TVYUQYBPSA-N. The full InChI is InChI=1S/C13H15BrO3S/c14-10-3-5-11(6-4-10)18(15,16)17-13-8-2-9-1-7-12(9)13/h3-6,9,12-13H,1-2,7-8H2/t9-,12-,13+/m0/s1.
What are the key properties of [(1S,2R,5S)-2-bicyclo[3.2.0]heptanyl] 4-bromobenzenesulfonate?
[(1S,2R,5S)-2-bicyclo[3.2.0]heptanyl] 4-bromobenzenesulfonate has a molecular weight of 331.23 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S)-2-bicyclo[3.2.0]heptanyl] 4-bromobenzenesulfonate is sourced from PubChem (CID 98626241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).