[(1S,2S)-2-bromocyclohexyl] 4-nitrobenzenesulfonate

C12H14BrNO5S — CID 23262625

IUPAC[(1S,2S)-2-bromocyclohexyl] 4-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)O[C@H]2CCCC[C@@H]2Br)cc1
InChIInChI=1S/C12H14BrNO5S/c13-11-3-1-2-4-12(11)19-20(17,18)10-7-5-9(6-8-10)14(15)16/h5-8,11-12H,1-4H2/t11-,12-/m0/s1
InChIKeyBABVDRDGOKPVDJ-RYUDHWBXSA-N
MW364.22 g/mol
LogP3.01
Rot. Bonds4

About [(1S,2S)-2-bromocyclohexyl] 4-nitrobenzenesulfonate

[(1S,2S)-2-bromocyclohexyl] 4-nitrobenzenesulfonate (PubChem CID 23262625) has the molecular formula C12H14BrNO5S and a molecular weight of 364.22 g/mol. Its IUPAC name is [(1S,2S)-2-bromocyclohexyl] 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[(1S,2S)-2-bromocyclohexyl] 4-nitrobenzenesulfonate
PubChem CID23262625
Molecular FormulaC12H14BrNO5S
Molecular Weight364.22 g/mol
Exact Mass362.98
IUPAC Name[(1S,2S)-2-bromocyclohexyl] 4-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)O[C@H]2CCCC[C@@H]2Br)cc1
InChIInChI=1S/C12H14BrNO5S/c13-11-3-1-2-4-12(11)19-20(17,18)10-7-5-9(6-8-10)14(15)16/h5-8,11-12H,1-4H2/t11-,12-/m0/s1
InChIKeyBABVDRDGOKPVDJ-RYUDHWBXSA-N
XLogP3.01
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-methoxycyclopentyl) 4-nitrobenzenesulfonate
CID 175123740
[(1S,2S)-2-methoxycyclopentyl] 4-nitrobenzenesulfonate
CID 150313419
[(3aR,4R,7aR)-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-4-yl] 4-nitrobenzenesulfonate
CID 125468004
[(1R,2S)-2-azidocyclopentyl] 4-nitrobenzenesulfonate
CID 142667563
N-(2-bromocyclohexyl)-4-nitrobenzenesulfonamide
CID 106441050
thian-4-yl 4-nitrobenzenesulfonate
CID 86076436
(2-methylsulfonyloxycyclohexyl) 4-methylbenzenesulfonate
CID 139842126
1-[(2-bromocyclohexyl)methyl]-4-nitrobenzene
CID 63471047
2-(4-nitrophenyl)sulfonylcyclohexane-1-carbonitrile
CID 64691417
2-(4-nitrophenyl)sulfonylcycloheptan-1-amine
CID 64644932
oxolan-2-ylmethyl 4-nitrobenzenesulfonate
CID 2827480
[(1R)-2,2-difluorocyclopropyl]methyl 4-nitrobenzenesulfonate
CID 86731320

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-bromocyclohexyl] 4-nitrobenzenesulfonate?
The IUPAC name of [(1S,2S)-2-bromocyclohexyl] 4-nitrobenzenesulfonate (CID 23262625) is [(1S,2S)-2-bromocyclohexyl] 4-nitrobenzenesulfonate.
What is the SMILES notation for [(1S,2S)-2-bromocyclohexyl] 4-nitrobenzenesulfonate?
The canonical SMILES for [(1S,2S)-2-bromocyclohexyl] 4-nitrobenzenesulfonate is O=[N+]([O-])c1ccc(S(=O)(=O)O[C@H]2CCCC[C@@H]2Br)cc1.
What is the InChIKey of [(1S,2S)-2-bromocyclohexyl] 4-nitrobenzenesulfonate?
The InChIKey is BABVDRDGOKPVDJ-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H14BrNO5S/c13-11-3-1-2-4-12(11)19-20(17,18)10-7-5-9(6-8-10)14(15)16/h5-8,11-12H,1-4H2/t11-,12-/m0/s1.
What are the key properties of [(1S,2S)-2-bromocyclohexyl] 4-nitrobenzenesulfonate?
[(1S,2S)-2-bromocyclohexyl] 4-nitrobenzenesulfonate has a molecular weight of 364.22 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-bromocyclohexyl] 4-nitrobenzenesulfonate is sourced from PubChem (CID 23262625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).