4-[2-(4-bromophenyl)ethenyl]-6-methylheptane-1-sulfonic acid

C16H23BrO3S — CID 171935013

IUPAC4-[2-(4-bromophenyl)ethenyl]-6-methylheptane-1-sulfonic acid
SMILESCC(C)CC(C=Cc1ccc(Br)cc1)CCCS(=O)(=O)O
InChIInChI=1S/C16H23BrO3S/c1-13(2)12-15(4-3-11-21(18,19)20)6-5-14-7-9-16(17)10-8-14/h5-10,13,15H,3-4,11-12H2,1-2H3,(H,18,19,20)
InChIKeyMUHMRDYJUQZKFE-UHFFFAOYSA-N
MW375.33 g/mol
LogP4.79
Rot. Bonds8

About 4-[2-(4-bromophenyl)ethenyl]-6-methylheptane-1-sulfonic acid

4-[2-(4-bromophenyl)ethenyl]-6-methylheptane-1-sulfonic acid (PubChem CID 171935013) has the molecular formula C16H23BrO3S and a molecular weight of 375.33 g/mol. Its IUPAC name is 4-[2-(4-bromophenyl)ethenyl]-6-methylheptane-1-sulfonic acid.

Molecular Properties

Compound Name4-[2-(4-bromophenyl)ethenyl]-6-methylheptane-1-sulfonic acid
PubChem CID171935013
Molecular FormulaC16H23BrO3S
Molecular Weight375.33 g/mol
Exact Mass374.06
IUPAC Name4-[2-(4-bromophenyl)ethenyl]-6-methylheptane-1-sulfonic acid
SMILESCC(C)CC(C=Cc1ccc(Br)cc1)CCCS(=O)(=O)O
InChIInChI=1S/C16H23BrO3S/c1-13(2)12-15(4-3-11-21(18,19)20)6-5-14-7-9-16(17)10-8-14/h5-10,13,15H,3-4,11-12H2,1-2H3,(H,18,19,20)
InChIKeyMUHMRDYJUQZKFE-UHFFFAOYSA-N
XLogP4.79
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[[(E,3R)-1-(4-bromophenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid
CID 59771595
3-[[(3R)-1-(4-bromophenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid
CID 90714212
3-[[(E,3S)-1-(4-bromophenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid
CID 59771729
3-[[(E,3S)-1-(4-bromophenyl)-4-methylpent-1-en-3-yl]amino]propane-1-sulfonic acid
CID 59771633
3-[[(3R)-1-(4-tert-butylphenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid
CID 91420498
4,6-dimethylheptane-1-sulfonic acid
CID 90030626
3-[[(E,3S)-1-(4-chlorophenyl)-4-methylpent-1-en-3-yl]amino]propane-1-sulfonic acid
CID 59771576
3-[[(E)-1-(4-fluorophenyl)-4-methylpent-1-en-3-yl]amino]propane-1-sulfonic acid
CID 58724654
1,4-dibromobenzene;2,2-dimethylpropane-1-sulfonic acid
CID 174571058
N-[3-(4-bromophenyl)prop-2-enyl]-2-methylpropan-1-amine
CID 79347756
(E)-3-(4-bromophenyl)prop-2-enoic acid;methyl (2S)-2-amino-4-methylpentanoate
CID 139253157
1-bromo-4-[(E)-3,3-difluoroprop-1-enyl]benzene
CID 125476010

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromophenyl)ethenyl]-6-methylheptane-1-sulfonic acid?
The IUPAC name of 4-[2-(4-bromophenyl)ethenyl]-6-methylheptane-1-sulfonic acid (CID 171935013) is 4-[2-(4-bromophenyl)ethenyl]-6-methylheptane-1-sulfonic acid.
What is the SMILES notation for 4-[2-(4-bromophenyl)ethenyl]-6-methylheptane-1-sulfonic acid?
The canonical SMILES for 4-[2-(4-bromophenyl)ethenyl]-6-methylheptane-1-sulfonic acid is CC(C)CC(C=Cc1ccc(Br)cc1)CCCS(=O)(=O)O.
What is the InChIKey of 4-[2-(4-bromophenyl)ethenyl]-6-methylheptane-1-sulfonic acid?
The InChIKey is MUHMRDYJUQZKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO3S/c1-13(2)12-15(4-3-11-21(18,19)20)6-5-14-7-9-16(17)10-8-14/h5-10,13,15H,3-4,11-12H2,1-2H3,(H,18,19,20).
What are the key properties of 4-[2-(4-bromophenyl)ethenyl]-6-methylheptane-1-sulfonic acid?
4-[2-(4-bromophenyl)ethenyl]-6-methylheptane-1-sulfonic acid has a molecular weight of 375.33 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenyl)ethenyl]-6-methylheptane-1-sulfonic acid is sourced from PubChem (CID 171935013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).