1,1-dibromo-1-(1,1-dibromoheptadecylsulfonyl)heptadecane

C34H66Br4O2S — CID 87151392

IUPAC1,1-dibromo-1-(1,1-dibromoheptadecylsulfonyl)heptadecane
SMILESCCCCCCCCCCCCCCCCC(Br)(Br)S(=O)(=O)C(Br)(Br)CCCCCCCCCCCCCCCC
InChIInChI=1S/C34H66Br4O2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33(35,36)41(39,40)34(37,38)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3
InChIKeyMSIMOKTVAAHMNW-UHFFFAOYSA-N
MW858.58 g/mol
LogP15.03
Rot. Bonds32

About 1,1-dibromo-1-(1,1-dibromoheptadecylsulfonyl)heptadecane

1,1-dibromo-1-(1,1-dibromoheptadecylsulfonyl)heptadecane (PubChem CID 87151392) has the molecular formula C34H66Br4O2S and a molecular weight of 858.58 g/mol. Its IUPAC name is 1,1-dibromo-1-(1,1-dibromoheptadecylsulfonyl)heptadecane.

Molecular Properties

Compound Name1,1-dibromo-1-(1,1-dibromoheptadecylsulfonyl)heptadecane
PubChem CID87151392
Molecular FormulaC34H66Br4O2S
Molecular Weight858.58 g/mol
Exact Mass854.15
IUPAC Name1,1-dibromo-1-(1,1-dibromoheptadecylsulfonyl)heptadecane
SMILESCCCCCCCCCCCCCCCCC(Br)(Br)S(=O)(=O)C(Br)(Br)CCCCCCCCCCCCCCCC
InChIInChI=1S/C34H66Br4O2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33(35,36)41(39,40)34(37,38)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3
InChIKeyMSIMOKTVAAHMNW-UHFFFAOYSA-N
XLogP15.03
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.58
LogP ≤ 515.03
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

1,1-dibromo-1-(tribromomethylsulfonyl)butane
CID 23556576
12-bromo-12-undecyltricosane
CID 88743185
1,1,1-tribromononadecane
CID 118275809
1,1,1-tribromopentadecane
CID 118275781
3-methyl-3-(3-methylicosan-3-ylsulfonyl)icosane
CID 169224285
9-bromo-9-methylhenicosane
CID 155906452
azane;methyl 9-octylheptadecane-9-sulfonate
CID 87488633
2-bromo-2-ethyldodecanal
CID 11623442
21-undecyltritetracontane-21-sulfonic acid
CID 175161908
heptane;methylsulfonylmethane
CID 176706405
2-bromo-2-pentyloctanoic acid
CID 178066867
3,3-dibromodecan-2-one
CID 155730297

Frequently Asked Questions

What is the IUPAC name of 1,1-dibromo-1-(1,1-dibromoheptadecylsulfonyl)heptadecane?
The IUPAC name of 1,1-dibromo-1-(1,1-dibromoheptadecylsulfonyl)heptadecane (CID 87151392) is 1,1-dibromo-1-(1,1-dibromoheptadecylsulfonyl)heptadecane.
What is the SMILES notation for 1,1-dibromo-1-(1,1-dibromoheptadecylsulfonyl)heptadecane?
The canonical SMILES for 1,1-dibromo-1-(1,1-dibromoheptadecylsulfonyl)heptadecane is CCCCCCCCCCCCCCCCC(Br)(Br)S(=O)(=O)C(Br)(Br)CCCCCCCCCCCCCCCC.
What is the InChIKey of 1,1-dibromo-1-(1,1-dibromoheptadecylsulfonyl)heptadecane?
The InChIKey is MSIMOKTVAAHMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H66Br4O2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33(35,36)41(39,40)34(37,38)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3.
What are the key properties of 1,1-dibromo-1-(1,1-dibromoheptadecylsulfonyl)heptadecane?
1,1-dibromo-1-(1,1-dibromoheptadecylsulfonyl)heptadecane has a molecular weight of 858.58 g/mol, XLogP of 15.03, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibromo-1-(1,1-dibromoheptadecylsulfonyl)heptadecane is sourced from PubChem (CID 87151392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).