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'}

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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).