4-bromobenzenesulfonic acid;indigane

C6H8BrInO3S — CID 173230394

IUPAC4-bromobenzenesulfonic acid;indigane
SMILESO=S(=O)(O)c1ccc(Br)cc1.[InH3]
InChIInChI=1S/C6H5BrO3S.In.3H/c7-5-1-3-6(4-2-5)11(8,9)10;;;;/h1-4H,(H,8,9,10);;;;
InChIKeyHIHUEZPXAVFXDP-UHFFFAOYSA-N
MW354.92 g/mol
LogP0.51
Rot. Bonds1

About 4-bromobenzenesulfonic acid;indigane

4-bromobenzenesulfonic acid;indigane (PubChem CID 173230394) has the molecular formula C6H8BrInO3S and a molecular weight of 354.92 g/mol. Its IUPAC name is 4-bromobenzenesulfonic acid;indigane.

Molecular Properties

Compound Name4-bromobenzenesulfonic acid;indigane
PubChem CID173230394
Molecular FormulaC6H8BrInO3S
Molecular Weight354.92 g/mol
Exact Mass353.84
IUPAC Name4-bromobenzenesulfonic acid;indigane
SMILESO=S(=O)(O)c1ccc(Br)cc1.[InH3]
InChIInChI=1S/C6H5BrO3S.In.3H/c7-5-1-3-6(4-2-5)11(8,9)10;;;;/h1-4H,(H,8,9,10);;;;
InChIKeyHIHUEZPXAVFXDP-UHFFFAOYSA-N
XLogP0.51
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.92
LogP ≤ 50.51
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

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CID 131880553
CID 131880553
4-methylbenzenesulfonic acid
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bis(4-hydroxybenzenesulfonic acid);zinc
CID 87093741
4-bromobenzenesulfonyl chloride
CID 174561770
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CID 139842323
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CID 121272520
4-(4-bromobenzoyl)-3-methoxybenzenesulfonic acid
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benzenesulfonic acid
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Frequently Asked Questions

What is the IUPAC name of 4-bromobenzenesulfonic acid;indigane?
The IUPAC name of 4-bromobenzenesulfonic acid;indigane (CID 173230394) is 4-bromobenzenesulfonic acid;indigane.
What is the SMILES notation for 4-bromobenzenesulfonic acid;indigane?
The canonical SMILES for 4-bromobenzenesulfonic acid;indigane is O=S(=O)(O)c1ccc(Br)cc1.[InH3].
What is the InChIKey of 4-bromobenzenesulfonic acid;indigane?
The InChIKey is HIHUEZPXAVFXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrO3S.In.3H/c7-5-1-3-6(4-2-5)11(8,9)10;;;;/h1-4H,(H,8,9,10);;;;.
What are the key properties of 4-bromobenzenesulfonic acid;indigane?
4-bromobenzenesulfonic acid;indigane has a molecular weight of 354.92 g/mol, XLogP of 0.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobenzenesulfonic acid;indigane is sourced from PubChem (CID 173230394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).