5-bromo-1-propan-2-ylsulfonylheptane

C10H21BrO2S — CID 106732537

IUPAC5-bromo-1-propan-2-ylsulfonylheptane
SMILESCCC(Br)CCCCS(=O)(=O)C(C)C
InChIInChI=1S/C10H21BrO2S/c1-4-10(11)7-5-6-8-14(12,13)9(2)3/h9-10H,4-8H2,1-3H3
InChIKeyUKGKKMJXXZEUAB-UHFFFAOYSA-N
MW285.25 g/mol
LogP3.15
Rot. Bonds7

About 5-bromo-1-propan-2-ylsulfonylheptane

5-bromo-1-propan-2-ylsulfonylheptane (PubChem CID 106732537) has the molecular formula C10H21BrO2S and a molecular weight of 285.25 g/mol. Its IUPAC name is 5-bromo-1-propan-2-ylsulfonylheptane.

Molecular Properties

Compound Name5-bromo-1-propan-2-ylsulfonylheptane
PubChem CID106732537
Molecular FormulaC10H21BrO2S
Molecular Weight285.25 g/mol
Exact Mass284.04
IUPAC Name5-bromo-1-propan-2-ylsulfonylheptane
SMILESCCC(Br)CCCCS(=O)(=O)C(C)C
InChIInChI=1S/C10H21BrO2S/c1-4-10(11)7-5-6-8-14(12,13)9(2)3/h9-10H,4-8H2,1-3H3
InChIKeyUKGKKMJXXZEUAB-UHFFFAOYSA-N
XLogP3.15
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
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'}

Analyze 5-bromo-1-propan-2-ylsulfonylheptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-1-propylsulfonylheptane
CID 106732536
1-propan-2-ylsulfonylhexane
CID 59079246
8-propan-2-ylsulfonyloctan-4-amine
CID 106732205
4-bromo-1-tert-butylsulfonylhexane
CID 106729129
1-chloro-5-propan-2-ylsulfonylpentane
CID 60872499
3-bromooctadecane;methanamine
CID 172853004
5-bromo-1-propan-2-yloxyheptane
CID 64506959
6-bromo-1-ethylsulfonyl-7-methyloctane
CID 65097259
3-propan-2-ylsulfonyl-N-propylpropan-1-amine
CID 64675616
2-methyl-N-(3-propan-2-ylsulfonylpropyl)propan-1-amine
CID 64675618
1-butan-2-ylsulfonylpentane
CID 159645630
(1-chloro-5-propan-2-ylsulfonylpentyl)benzene
CID 106732517

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-propan-2-ylsulfonylheptane?
The IUPAC name of 5-bromo-1-propan-2-ylsulfonylheptane (CID 106732537) is 5-bromo-1-propan-2-ylsulfonylheptane.
What is the SMILES notation for 5-bromo-1-propan-2-ylsulfonylheptane?
The canonical SMILES for 5-bromo-1-propan-2-ylsulfonylheptane is CCC(Br)CCCCS(=O)(=O)C(C)C.
What is the InChIKey of 5-bromo-1-propan-2-ylsulfonylheptane?
The InChIKey is UKGKKMJXXZEUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21BrO2S/c1-4-10(11)7-5-6-8-14(12,13)9(2)3/h9-10H,4-8H2,1-3H3.
What are the key properties of 5-bromo-1-propan-2-ylsulfonylheptane?
5-bromo-1-propan-2-ylsulfonylheptane has a molecular weight of 285.25 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-propan-2-ylsulfonylheptane is sourced from PubChem (CID 106732537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).