[6-(3-bromophenyl)-2,2-dimethyl-6-(oxan-2-yloxy)hexyl] methanesulfonate

C20H31BrO5S — CID 171076710

IUPAC[6-(3-bromophenyl)-2,2-dimethyl-6-(oxan-2-yloxy)hexyl] methanesulfonate
SMILESCC(C)(CCCC(OC1CCCCO1)c1cccc(Br)c1)COS(C)(=O)=O
InChIInChI=1S/C20H31BrO5S/c1-20(2,15-25-27(3,22)23)12-7-10-18(16-8-6-9-17(21)14-16)26-19-11-4-5-13-24-19/h6,8-9,14,18-19H,4-5,7,10-13,15H2,1-3H3
InChIKeyBFQZPFNQRURCJW-UHFFFAOYSA-N
MW463.43 g/mol
LogP5.21
Rot. Bonds10

About [6-(3-bromophenyl)-2,2-dimethyl-6-(oxan-2-yloxy)hexyl] methanesulfonate

[6-(3-bromophenyl)-2,2-dimethyl-6-(oxan-2-yloxy)hexyl] methanesulfonate (PubChem CID 171076710) has the molecular formula C20H31BrO5S and a molecular weight of 463.43 g/mol. Its IUPAC name is [6-(3-bromophenyl)-2,2-dimethyl-6-(oxan-2-yloxy)hexyl] methanesulfonate.

Molecular Properties

Compound Name[6-(3-bromophenyl)-2,2-dimethyl-6-(oxan-2-yloxy)hexyl] methanesulfonate
PubChem CID171076710
Molecular FormulaC20H31BrO5S
Molecular Weight463.43 g/mol
Exact Mass462.11
IUPAC Name[6-(3-bromophenyl)-2,2-dimethyl-6-(oxan-2-yloxy)hexyl] methanesulfonate
SMILESCC(C)(CCCC(OC1CCCCO1)c1cccc(Br)c1)COS(C)(=O)=O
InChIInChI=1S/C20H31BrO5S/c1-20(2,15-25-27(3,22)23)12-7-10-18(16-8-6-9-17(21)14-16)26-19-11-4-5-13-24-19/h6,8-9,14,18-19H,4-5,7,10-13,15H2,1-3H3
InChIKeyBFQZPFNQRURCJW-UHFFFAOYSA-N
XLogP5.21
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.43
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [6-(3-bromophenyl)-2,2-dimethyl-6-(oxan-2-yloxy)hexyl] methanesulfonate?
The IUPAC name of [6-(3-bromophenyl)-2,2-dimethyl-6-(oxan-2-yloxy)hexyl] methanesulfonate (CID 171076710) is [6-(3-bromophenyl)-2,2-dimethyl-6-(oxan-2-yloxy)hexyl] methanesulfonate.
What is the SMILES notation for [6-(3-bromophenyl)-2,2-dimethyl-6-(oxan-2-yloxy)hexyl] methanesulfonate?
The canonical SMILES for [6-(3-bromophenyl)-2,2-dimethyl-6-(oxan-2-yloxy)hexyl] methanesulfonate is CC(C)(CCCC(OC1CCCCO1)c1cccc(Br)c1)COS(C)(=O)=O.
What is the InChIKey of [6-(3-bromophenyl)-2,2-dimethyl-6-(oxan-2-yloxy)hexyl] methanesulfonate?
The InChIKey is BFQZPFNQRURCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrO5S/c1-20(2,15-25-27(3,22)23)12-7-10-18(16-8-6-9-17(21)14-16)26-19-11-4-5-13-24-19/h6,8-9,14,18-19H,4-5,7,10-13,15H2,1-3H3.
What are the key properties of [6-(3-bromophenyl)-2,2-dimethyl-6-(oxan-2-yloxy)hexyl] methanesulfonate?
[6-(3-bromophenyl)-2,2-dimethyl-6-(oxan-2-yloxy)hexyl] methanesulfonate has a molecular weight of 463.43 g/mol, XLogP of 5.21, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-bromophenyl)-2,2-dimethyl-6-(oxan-2-yloxy)hexyl] methanesulfonate is sourced from PubChem (CID 171076710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).