3-(3-bromophenyl)propyl methanesulfonate

C10H13BrO3S — CID 19688446

IUPAC3-(3-bromophenyl)propyl methanesulfonate
SMILESCS(=O)(=O)OCCCc1cccc(Br)c1
InChIInChI=1S/C10H13BrO3S/c1-15(12,13)14-7-3-5-9-4-2-6-10(11)8-9/h2,4,6,8H,3,5,7H2,1H3
InChIKeyDPQQIIAMJGDWSO-UHFFFAOYSA-N
MW293.18 g/mol
LogP2.36
Rot. Bonds5

About 3-(3-bromophenyl)propyl methanesulfonate

3-(3-bromophenyl)propyl methanesulfonate (PubChem CID 19688446) has the molecular formula C10H13BrO3S and a molecular weight of 293.18 g/mol. Its IUPAC name is 3-(3-bromophenyl)propyl methanesulfonate.

Molecular Properties

Compound Name3-(3-bromophenyl)propyl methanesulfonate
PubChem CID19688446
Molecular FormulaC10H13BrO3S
Molecular Weight293.18 g/mol
Exact Mass291.98
IUPAC Name3-(3-bromophenyl)propyl methanesulfonate
SMILESCS(=O)(=O)OCCCc1cccc(Br)c1
InChIInChI=1S/C10H13BrO3S/c1-15(12,13)14-7-3-5-9-4-2-6-10(11)8-9/h2,4,6,8H,3,5,7H2,1H3
InChIKeyDPQQIIAMJGDWSO-UHFFFAOYSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.18
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)propyl methanesulfonate?
The IUPAC name of 3-(3-bromophenyl)propyl methanesulfonate (CID 19688446) is 3-(3-bromophenyl)propyl methanesulfonate.
What is the SMILES notation for 3-(3-bromophenyl)propyl methanesulfonate?
The canonical SMILES for 3-(3-bromophenyl)propyl methanesulfonate is CS(=O)(=O)OCCCc1cccc(Br)c1.
What is the InChIKey of 3-(3-bromophenyl)propyl methanesulfonate?
The InChIKey is DPQQIIAMJGDWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO3S/c1-15(12,13)14-7-3-5-9-4-2-6-10(11)8-9/h2,4,6,8H,3,5,7H2,1H3.
What are the key properties of 3-(3-bromophenyl)propyl methanesulfonate?
3-(3-bromophenyl)propyl methanesulfonate has a molecular weight of 293.18 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)propyl methanesulfonate is sourced from PubChem (CID 19688446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).