[(6S)-6-(3-bromophenyl)cyclohexa-1,3-dien-1-yl] methanesulfonate

C13H13BrO3S — CID 174755048

IUPAC[(6S)-6-(3-bromophenyl)cyclohexa-1,3-dien-1-yl] methanesulfonate
SMILESCS(=O)(=O)OC1=CC=CC[C@H]1c1cccc(Br)c1
InChIInChI=1S/C13H13BrO3S/c1-18(15,16)17-13-8-3-2-7-12(13)10-5-4-6-11(14)9-10/h2-6,8-9,12H,7H2,1H3/t12-/m0/s1
InChIKeyQEPYZLORSONEOM-LBPRGKRZSA-N
MW329.22 g/mol
LogP3.35
Rot. Bonds3

About [(6S)-6-(3-bromophenyl)cyclohexa-1,3-dien-1-yl] methanesulfonate

[(6S)-6-(3-bromophenyl)cyclohexa-1,3-dien-1-yl] methanesulfonate (PubChem CID 174755048) has the molecular formula C13H13BrO3S and a molecular weight of 329.22 g/mol. Its IUPAC name is [(6S)-6-(3-bromophenyl)cyclohexa-1,3-dien-1-yl] methanesulfonate.

Molecular Properties

Compound Name[(6S)-6-(3-bromophenyl)cyclohexa-1,3-dien-1-yl] methanesulfonate
PubChem CID174755048
Molecular FormulaC13H13BrO3S
Molecular Weight329.22 g/mol
Exact Mass327.98
IUPAC Name[(6S)-6-(3-bromophenyl)cyclohexa-1,3-dien-1-yl] methanesulfonate
SMILESCS(=O)(=O)OC1=CC=CC[C@H]1c1cccc(Br)c1
InChIInChI=1S/C13H13BrO3S/c1-18(15,16)17-13-8-3-2-7-12(13)10-5-4-6-11(14)9-10/h2-6,8-9,12H,7H2,1H3/t12-/m0/s1
InChIKeyQEPYZLORSONEOM-LBPRGKRZSA-N
XLogP3.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 53.35
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 [(6S)-6-(3-bromophenyl)cyclohexa-1,3-dien-1-yl] methanesulfonate?
The IUPAC name of [(6S)-6-(3-bromophenyl)cyclohexa-1,3-dien-1-yl] methanesulfonate (CID 174755048) is [(6S)-6-(3-bromophenyl)cyclohexa-1,3-dien-1-yl] methanesulfonate.
What is the SMILES notation for [(6S)-6-(3-bromophenyl)cyclohexa-1,3-dien-1-yl] methanesulfonate?
The canonical SMILES for [(6S)-6-(3-bromophenyl)cyclohexa-1,3-dien-1-yl] methanesulfonate is CS(=O)(=O)OC1=CC=CC[C@H]1c1cccc(Br)c1.
What is the InChIKey of [(6S)-6-(3-bromophenyl)cyclohexa-1,3-dien-1-yl] methanesulfonate?
The InChIKey is QEPYZLORSONEOM-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H13BrO3S/c1-18(15,16)17-13-8-3-2-7-12(13)10-5-4-6-11(14)9-10/h2-6,8-9,12H,7H2,1H3/t12-/m0/s1.
What are the key properties of [(6S)-6-(3-bromophenyl)cyclohexa-1,3-dien-1-yl] methanesulfonate?
[(6S)-6-(3-bromophenyl)cyclohexa-1,3-dien-1-yl] methanesulfonate has a molecular weight of 329.22 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-(3-bromophenyl)cyclohexa-1,3-dien-1-yl] methanesulfonate is sourced from PubChem (CID 174755048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).