1-dodecylsulfonyl-3-(tribromomethylsulfonyl)benzene

C19H29Br3O4S2 — CID 22887625

IUPAC1-dodecylsulfonyl-3-(tribromomethylsulfonyl)benzene
SMILESCCCCCCCCCCCCS(=O)(=O)c1cccc(S(=O)(=O)C(Br)(Br)Br)c1
InChIInChI=1S/C19H29Br3O4S2/c1-2-3-4-5-6-7-8-9-10-11-15-27(23,24)17-13-12-14-18(16-17)28(25,26)19(20,21)22/h12-14,16H,2-11,15H2,1H3
InChIKeyLBBBXVYOKBKQQV-UHFFFAOYSA-N
MW625.28 g/mol
LogP6.95
Rot. Bonds13

About 1-dodecylsulfonyl-3-(tribromomethylsulfonyl)benzene

1-dodecylsulfonyl-3-(tribromomethylsulfonyl)benzene (PubChem CID 22887625) has the molecular formula C19H29Br3O4S2 and a molecular weight of 625.28 g/mol. Its IUPAC name is 1-dodecylsulfonyl-3-(tribromomethylsulfonyl)benzene.

Molecular Properties

Compound Name1-dodecylsulfonyl-3-(tribromomethylsulfonyl)benzene
PubChem CID22887625
Molecular FormulaC19H29Br3O4S2
Molecular Weight625.28 g/mol
Exact Mass621.91
IUPAC Name1-dodecylsulfonyl-3-(tribromomethylsulfonyl)benzene
SMILESCCCCCCCCCCCCS(=O)(=O)c1cccc(S(=O)(=O)C(Br)(Br)Br)c1
InChIInChI=1S/C19H29Br3O4S2/c1-2-3-4-5-6-7-8-9-10-11-15-27(23,24)17-13-12-14-18(16-17)28(25,26)19(20,21)22/h12-14,16H,2-11,15H2,1H3
InChIKeyLBBBXVYOKBKQQV-UHFFFAOYSA-N
XLogP6.95
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.28
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-heptylsulfonylbenzoic acid
CID 43322983
N,N-dibutyl-3-(tribromomethylsulfonyl)benzenesulfonamide;1-dodecylsulfonyl-3-(tribromomethylsulfonyl)benzene;N-methylsulfonyl-3-(tribromomethylsulfonyl)benzamide;1-methyl-3-(tribromomethylsulfonyl)benzene
CID 91399245
3-butylsulfonylbenzoic acid
CID 43140519
1-butylsulfonyl-3-propan-2-ylbenzene
CID 126760572
4-hexadecylsulfonylbenzenesulfonate
CID 4569543
1-hexylsulfonyl-4-phenylbenzene
CID 69120078
[(4S)-4-methyloctadecyl]sulfonylbenzene
CID 10645166
[(9S)-9-methyltridecyl]sulfonylbenzene
CID 11110546
1-pentylsulfonyl-4-(4-pentylsulfonylphenyl)benzene
CID 160503976
1-ethyl-4-octylsulfonylbenzene
CID 123657292
1-dodecyl-4-tetradecylsulfonylbenzene
CID 173458099
1-N,3-N-dimethyl-1-N,3-N-dioctadecylbenzene-1,3-disulfonamide
CID 168911420

Frequently Asked Questions

What is the IUPAC name of 1-dodecylsulfonyl-3-(tribromomethylsulfonyl)benzene?
The IUPAC name of 1-dodecylsulfonyl-3-(tribromomethylsulfonyl)benzene (CID 22887625) is 1-dodecylsulfonyl-3-(tribromomethylsulfonyl)benzene.
What is the SMILES notation for 1-dodecylsulfonyl-3-(tribromomethylsulfonyl)benzene?
The canonical SMILES for 1-dodecylsulfonyl-3-(tribromomethylsulfonyl)benzene is CCCCCCCCCCCCS(=O)(=O)c1cccc(S(=O)(=O)C(Br)(Br)Br)c1.
What is the InChIKey of 1-dodecylsulfonyl-3-(tribromomethylsulfonyl)benzene?
The InChIKey is LBBBXVYOKBKQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29Br3O4S2/c1-2-3-4-5-6-7-8-9-10-11-15-27(23,24)17-13-12-14-18(16-17)28(25,26)19(20,21)22/h12-14,16H,2-11,15H2,1H3.
What are the key properties of 1-dodecylsulfonyl-3-(tribromomethylsulfonyl)benzene?
1-dodecylsulfonyl-3-(tribromomethylsulfonyl)benzene has a molecular weight of 625.28 g/mol, XLogP of 6.95, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecylsulfonyl-3-(tribromomethylsulfonyl)benzene is sourced from PubChem (CID 22887625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).