5-bromo-1-propylsulfonylheptane

C10H21BrO2S — CID 106732536

IUPAC5-bromo-1-propylsulfonylheptane
SMILESCCCS(=O)(=O)CCCCC(Br)CC
InChIInChI=1S/C10H21BrO2S/c1-3-8-14(12,13)9-6-5-7-10(11)4-2/h10H,3-9H2,1-2H3
InChIKeyDIBFPNOTBQCGLO-UHFFFAOYSA-N
MW285.25 g/mol
LogP3.15
Rot. Bonds8

About 5-bromo-1-propylsulfonylheptane

5-bromo-1-propylsulfonylheptane (PubChem CID 106732536) has the molecular formula C10H21BrO2S and a molecular weight of 285.25 g/mol. Its IUPAC name is 5-bromo-1-propylsulfonylheptane.

Molecular Properties

Compound Name5-bromo-1-propylsulfonylheptane
PubChem CID106732536
Molecular FormulaC10H21BrO2S
Molecular Weight285.25 g/mol
Exact Mass284.04
IUPAC Name5-bromo-1-propylsulfonylheptane
SMILESCCCS(=O)(=O)CCCCC(Br)CC
InChIInChI=1S/C10H21BrO2S/c1-3-8-14(12,13)9-6-5-7-10(11)4-2/h10H,3-9H2,1-2H3
InChIKeyDIBFPNOTBQCGLO-UHFFFAOYSA-N
XLogP3.15
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 53.15
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

7-propylsulfonylheptan-3-ol
CID 106732439
5-bromo-1-propan-2-ylsulfonylheptane
CID 106732537
4-bromo-5-methyl-1-propylsulfonylhexane
CID 106729131
8-propylsulfonyloctan-4-amine
CID 106732204
1-propylsulfonylpropane
CID 11709
4-bromo-1-tert-butylsulfonylhexane
CID 106729129
3-bromooctadecane;methanamine
CID 172853004
(1-bromo-4-propylsulfonylbutyl)cyclopentane
CID 106729203
2-methyl-N-propyl-7-propylsulfonylheptan-3-amine
CID 106732296
N-methyl-6-pentylsulfonylhexan-3-amine
CID 107758584
6-bromo-1-ethylsulfonyl-7-methyloctane
CID 65097259
1-octylsulfonylnonane
CID 19089492

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-propylsulfonylheptane?
The IUPAC name of 5-bromo-1-propylsulfonylheptane (CID 106732536) is 5-bromo-1-propylsulfonylheptane.
What is the SMILES notation for 5-bromo-1-propylsulfonylheptane?
The canonical SMILES for 5-bromo-1-propylsulfonylheptane is CCCS(=O)(=O)CCCCC(Br)CC.
What is the InChIKey of 5-bromo-1-propylsulfonylheptane?
The InChIKey is DIBFPNOTBQCGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21BrO2S/c1-3-8-14(12,13)9-6-5-7-10(11)4-2/h10H,3-9H2,1-2H3.
What are the key properties of 5-bromo-1-propylsulfonylheptane?
5-bromo-1-propylsulfonylheptane has a molecular weight of 285.25 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-propylsulfonylheptane is sourced from PubChem (CID 106732536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).