[(1S,2Z,6Z)-2-bromocyclonona-2,6-dien-1-yl] 4-methylbenzenesulfonate

C16H19BrO3S — CID 134865830

IUPAC[(1S,2Z,6Z)-2-bromocyclonona-2,6-dien-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CC/C=C/CC/C=C/2Br)cc1
InChIInChI=1S/C16H19BrO3S/c1-13-9-11-14(12-10-13)21(18,19)20-16-8-6-4-2-3-5-7-15(16)17/h2,4,7,9-12,16H,3,5-6,8H2,1H3/b4-2+,15-7-/t16-/m0/s1
InChIKeyKGHJHQXIKJKLEW-OZFAFVNYSA-N
MW371.30 g/mol
LogP4.48
Rot. Bonds3

About [(1S,2Z,6Z)-2-bromocyclonona-2,6-dien-1-yl] 4-methylbenzenesulfonate

[(1S,2Z,6Z)-2-bromocyclonona-2,6-dien-1-yl] 4-methylbenzenesulfonate (PubChem CID 134865830) has the molecular formula C16H19BrO3S and a molecular weight of 371.30 g/mol. Its IUPAC name is [(1S,2Z,6Z)-2-bromocyclonona-2,6-dien-1-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,2Z,6Z)-2-bromocyclonona-2,6-dien-1-yl] 4-methylbenzenesulfonate
PubChem CID134865830
Molecular FormulaC16H19BrO3S
Molecular Weight371.30 g/mol
Exact Mass370.02
IUPAC Name[(1S,2Z,6Z)-2-bromocyclonona-2,6-dien-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CC/C=C/CC/C=C/2Br)cc1
InChIInChI=1S/C16H19BrO3S/c1-13-9-11-14(12-10-13)21(18,19)20-16-8-6-4-2-3-5-7-15(16)17/h2,4,7,9-12,16H,3,5-6,8H2,1H3/b4-2+,15-7-/t16-/m0/s1
InChIKeyKGHJHQXIKJKLEW-OZFAFVNYSA-N
XLogP4.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,2Z,6Z)-2-bromocyclonona-2,6-dien-1-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

(2-oxocyclopentyl) 4-methylbenzenesulfonate
CID 11817651
[(1S)-cyclohex-2-en-1-yl] 4-methylbenzenesulfonate
CID 101100496
(5-methylcyclooctyl) 4-methylbenzenesulfonate
CID 20590587
[(1S,3aS,7aR)-3a-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate
CID 51350595
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
[(1S,2S)-3-chloro-2-hydroxycyclohex-3-en-1-yl] 4-methylbenzenesulfonate
CID 87415206
cyclohexanol;cyclohexyl 4-methylbenzenesulfonate
CID 159499351
[(1R,4S,6R,9S)-12-(4-methylphenyl)sulfonyloxy-5-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-dienyl] 4-methylbenzenesulfonate
CID 14063927
[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 13407996
[4-methyl-4-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071883
[(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate
CID 12700779
[(1R,2S,4R,5S)-3-oxatricyclo[3.2.1.02,4]octan-8-yl] 4-methylbenzenesulfonate
CID 13072832

Frequently Asked Questions

What is the IUPAC name of [(1S,2Z,6Z)-2-bromocyclonona-2,6-dien-1-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(1S,2Z,6Z)-2-bromocyclonona-2,6-dien-1-yl] 4-methylbenzenesulfonate (CID 134865830) is [(1S,2Z,6Z)-2-bromocyclonona-2,6-dien-1-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,2Z,6Z)-2-bromocyclonona-2,6-dien-1-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,2Z,6Z)-2-bromocyclonona-2,6-dien-1-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2CC/C=C/CC/C=C/2Br)cc1.
What is the InChIKey of [(1S,2Z,6Z)-2-bromocyclonona-2,6-dien-1-yl] 4-methylbenzenesulfonate?
The InChIKey is KGHJHQXIKJKLEW-OZFAFVNYSA-N. The full InChI is InChI=1S/C16H19BrO3S/c1-13-9-11-14(12-10-13)21(18,19)20-16-8-6-4-2-3-5-7-15(16)17/h2,4,7,9-12,16H,3,5-6,8H2,1H3/b4-2+,15-7-/t16-/m0/s1.
What are the key properties of [(1S,2Z,6Z)-2-bromocyclonona-2,6-dien-1-yl] 4-methylbenzenesulfonate?
[(1S,2Z,6Z)-2-bromocyclonona-2,6-dien-1-yl] 4-methylbenzenesulfonate has a molecular weight of 371.30 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2Z,6Z)-2-bromocyclonona-2,6-dien-1-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 134865830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).