1-bromo-9-(2-methylpropylsulfonyl)nonane

C13H27BrO2S — CID 105343521

IUPAC1-bromo-9-(2-methylpropylsulfonyl)nonane
SMILESCC(C)CS(=O)(=O)CCCCCCCCCBr
InChIInChI=1S/C13H27BrO2S/c1-13(2)12-17(15,16)11-9-7-5-3-4-6-8-10-14/h13H,3-12H2,1-2H3
InChIKeyZYJJSOCRJZRIIQ-UHFFFAOYSA-N
MW327.33 g/mol
LogP4.18
Rot. Bonds11

About 1-bromo-9-(2-methylpropylsulfonyl)nonane

1-bromo-9-(2-methylpropylsulfonyl)nonane (PubChem CID 105343521) has the molecular formula C13H27BrO2S and a molecular weight of 327.33 g/mol. Its IUPAC name is 1-bromo-9-(2-methylpropylsulfonyl)nonane.

Molecular Properties

Compound Name1-bromo-9-(2-methylpropylsulfonyl)nonane
PubChem CID105343521
Molecular FormulaC13H27BrO2S
Molecular Weight327.33 g/mol
Exact Mass326.09
IUPAC Name1-bromo-9-(2-methylpropylsulfonyl)nonane
SMILESCC(C)CS(=O)(=O)CCCCCCCCCBr
InChIInChI=1S/C13H27BrO2S/c1-13(2)12-17(15,16)11-9-7-5-3-4-6-8-10-14/h13H,3-12H2,1-2H3
InChIKeyZYJJSOCRJZRIIQ-UHFFFAOYSA-N
XLogP4.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-(2-methylpropylsulfonyl)butane
CID 43444502
1-chloro-5-(2-methylpropylsulfonyl)pentane
CID 43444500
1-(4-bromobutylsulfonyl)octane
CID 12518319
3-(2-methylpropylsulfonyl)propan-1-amine
CID 43444510
2-(2-methylpropylsulfonyl)ethanol
CID 22979545
1-bromo-3-methyl-2-(pentylsulfonylmethyl)butane
CID 107746997
1-bromo-4-(2-methoxyethylsulfonyl)butane
CID 43445961
N-[2-(2-methylpropylsulfonyl)ethyl]hexan-1-amine
CID 106512908
10-bromodecane-1-sulfonate
CID 140608161
14-bromotetradecane-1-sulfonic acid
CID 176903761
1,6-bis(ethylsulfonyl)hexane
CID 54565943
1,8-bis(ethylsulfonyl)octane
CID 19033553

Frequently Asked Questions

What is the IUPAC name of 1-bromo-9-(2-methylpropylsulfonyl)nonane?
The IUPAC name of 1-bromo-9-(2-methylpropylsulfonyl)nonane (CID 105343521) is 1-bromo-9-(2-methylpropylsulfonyl)nonane.
What is the SMILES notation for 1-bromo-9-(2-methylpropylsulfonyl)nonane?
The canonical SMILES for 1-bromo-9-(2-methylpropylsulfonyl)nonane is CC(C)CS(=O)(=O)CCCCCCCCCBr.
What is the InChIKey of 1-bromo-9-(2-methylpropylsulfonyl)nonane?
The InChIKey is ZYJJSOCRJZRIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27BrO2S/c1-13(2)12-17(15,16)11-9-7-5-3-4-6-8-10-14/h13H,3-12H2,1-2H3.
What are the key properties of 1-bromo-9-(2-methylpropylsulfonyl)nonane?
1-bromo-9-(2-methylpropylsulfonyl)nonane has a molecular weight of 327.33 g/mol, XLogP of 4.18, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-9-(2-methylpropylsulfonyl)nonane is sourced from PubChem (CID 105343521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).