1-(4-bromobutoxy)-6-methoxycyclohexa-2,4-diene-1-sulfonic acid

C11H17BrO5S — CID 139649140

IUPAC1-(4-bromobutoxy)-6-methoxycyclohexa-2,4-diene-1-sulfonic acid
SMILESCOC1C=CC=CC1(OCCCCBr)S(=O)(=O)O
InChIInChI=1S/C11H17BrO5S/c1-16-10-6-2-3-7-11(10,18(13,14)15)17-9-5-4-8-12/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,13,14,15)
InChIKeyXTNIASRHLLHCJW-UHFFFAOYSA-N
MW341.22 g/mol
LogP1.90
Rot. Bonds7

About 1-(4-bromobutoxy)-6-methoxycyclohexa-2,4-diene-1-sulfonic acid

1-(4-bromobutoxy)-6-methoxycyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 139649140) has the molecular formula C11H17BrO5S and a molecular weight of 341.22 g/mol. Its IUPAC name is 1-(4-bromobutoxy)-6-methoxycyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name1-(4-bromobutoxy)-6-methoxycyclohexa-2,4-diene-1-sulfonic acid
PubChem CID139649140
Molecular FormulaC11H17BrO5S
Molecular Weight341.22 g/mol
Exact Mass340.00
IUPAC Name1-(4-bromobutoxy)-6-methoxycyclohexa-2,4-diene-1-sulfonic acid
SMILESCOC1C=CC=CC1(OCCCCBr)S(=O)(=O)O
InChIInChI=1S/C11H17BrO5S/c1-16-10-6-2-3-7-11(10,18(13,14)15)17-9-5-4-8-12/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,13,14,15)
InChIKeyXTNIASRHLLHCJW-UHFFFAOYSA-N
XLogP1.90
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.22
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4-bromobutoxy)-6-methoxycyclohexa-2,4-diene-1-sulfonic acid 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

1-amino-6-methoxycyclohexa-2,4-diene-1-sulfonic acid
CID 154183055
9-bromononyl 4-cyclopenta-2,4-dien-1-ylbutanoate
CID 101135131
11-bromoundecyl cyclopenta-2,4-diene-1-carboxylate
CID 11986807
1-ethyl-6-methoxycyclohexa-2,4-dien-1-ol
CID 70477137
5-(6-bromohexoxymethyl)cyclopenta-1,3-diene
CID 169089804
azane;ethanol;pentadecyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate
CID 172688137
1-amino-6-methoxycyclohexa-2,4-dien-1-ol
CID 174471508
5-(4-bromobutoxy)-1,5-dimethylcyclohexa-1,3-diene
CID 141443733
(1R,6S)-1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid
CID 124527543
1-(6,6-dibutoxycyclohexa-2,4-dien-1-yl)ethanone
CID 139973216
methyl N-(4-bromobutylsulfamoyl)carbamate
CID 106846716
N-(5-bromopentyl)-2-methoxyethanesulfonamide
CID 107323052

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobutoxy)-6-methoxycyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 1-(4-bromobutoxy)-6-methoxycyclohexa-2,4-diene-1-sulfonic acid (CID 139649140) is 1-(4-bromobutoxy)-6-methoxycyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 1-(4-bromobutoxy)-6-methoxycyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 1-(4-bromobutoxy)-6-methoxycyclohexa-2,4-diene-1-sulfonic acid is COC1C=CC=CC1(OCCCCBr)S(=O)(=O)O.
What is the InChIKey of 1-(4-bromobutoxy)-6-methoxycyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is XTNIASRHLLHCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrO5S/c1-16-10-6-2-3-7-11(10,18(13,14)15)17-9-5-4-8-12/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,13,14,15).
What are the key properties of 1-(4-bromobutoxy)-6-methoxycyclohexa-2,4-diene-1-sulfonic acid?
1-(4-bromobutoxy)-6-methoxycyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 341.22 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutoxy)-6-methoxycyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 139649140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).