sodium;(4-bromophenyl)methanesulfonic acid;hydride

C7H8BrNaO3S — CID 173334336

IUPACsodium;(4-bromophenyl)methanesulfonic acid;hydride
SMILESO=S(=O)(O)Cc1ccc(Br)cc1.[H-].[Na+]
InChIInChI=1S/C7H7BrO3S.Na.H/c8-7-3-1-6(2-4-7)5-12(9,10)11;;/h1-4H,5H2,(H,9,10,11);;/q;+1;-1
InChIKeyLNHIXSGZJKPWFZ-UHFFFAOYSA-N
MW275.10 g/mol
LogP-1.05
Rot. Bonds2

About sodium;(4-bromophenyl)methanesulfonic acid;hydride

sodium;(4-bromophenyl)methanesulfonic acid;hydride (PubChem CID 173334336) has the molecular formula C7H8BrNaO3S and a molecular weight of 275.10 g/mol. Its IUPAC name is sodium;(4-bromophenyl)methanesulfonic acid;hydride.

Molecular Properties

Compound Namesodium;(4-bromophenyl)methanesulfonic acid;hydride
PubChem CID173334336
Molecular FormulaC7H8BrNaO3S
Molecular Weight275.10 g/mol
Exact Mass273.93
IUPAC Namesodium;(4-bromophenyl)methanesulfonic acid;hydride
SMILESO=S(=O)(O)Cc1ccc(Br)cc1.[H-].[Na+]
InChIInChI=1S/C7H7BrO3S.Na.H/c8-7-3-1-6(2-4-7)5-12(9,10)11;;/h1-4H,5H2,(H,9,10,11);;/q;+1;-1
InChIKeyLNHIXSGZJKPWFZ-UHFFFAOYSA-N
XLogP-1.05
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.10
LogP ≤ 5-1.05
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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(4-trihydroxysilylphenyl)methanesulfonic acid
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Frequently Asked Questions

What is the IUPAC name of sodium;(4-bromophenyl)methanesulfonic acid;hydride?
The IUPAC name of sodium;(4-bromophenyl)methanesulfonic acid;hydride (CID 173334336) is sodium;(4-bromophenyl)methanesulfonic acid;hydride.
What is the SMILES notation for sodium;(4-bromophenyl)methanesulfonic acid;hydride?
The canonical SMILES for sodium;(4-bromophenyl)methanesulfonic acid;hydride is O=S(=O)(O)Cc1ccc(Br)cc1.[H-].[Na+].
What is the InChIKey of sodium;(4-bromophenyl)methanesulfonic acid;hydride?
The InChIKey is LNHIXSGZJKPWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrO3S.Na.H/c8-7-3-1-6(2-4-7)5-12(9,10)11;;/h1-4H,5H2,(H,9,10,11);;/q;+1;-1.
What are the key properties of sodium;(4-bromophenyl)methanesulfonic acid;hydride?
sodium;(4-bromophenyl)methanesulfonic acid;hydride has a molecular weight of 275.10 g/mol, XLogP of -1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(4-bromophenyl)methanesulfonic acid;hydride is sourced from PubChem (CID 173334336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).