benzenesulfonic acid;ethenamine

C8H11NO3S — CID 175283513

IUPACbenzenesulfonic acid;ethenamine
SMILESC=CN.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C6H6O3S.C2H5N/c7-10(8,9)6-4-2-1-3-5-6;1-2-3/h1-5H,(H,7,8,9);2H,1,3H2
InChIKeyHMJHXOBZJZVVGE-UHFFFAOYSA-N
MW201.25 g/mol
LogP1.02
Rot. Bonds1

About benzenesulfonic acid;ethenamine

benzenesulfonic acid;ethenamine (PubChem CID 175283513) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is benzenesulfonic acid;ethenamine.

Molecular Properties

Compound Namebenzenesulfonic acid;ethenamine
PubChem CID175283513
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Namebenzenesulfonic acid;ethenamine
SMILESC=CN.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C6H6O3S.C2H5N/c7-10(8,9)6-4-2-1-3-5-6;1-2-3/h1-5H,(H,7,8,9);2H,1,3H2
InChIKeyHMJHXOBZJZVVGE-UHFFFAOYSA-N
XLogP1.02
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 161208956
benzenesulfonic acid;mercury(1+);hydrate
CID 21150893
benzenesulfonic acid
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potassium benzenesulfonic acid
CID 19930600
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CID 175365915
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CID 87184776
tricalcium;benzenesulfonic acid;hydride
CID 173198982
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CID 66995821
disodium;benzenesulfonic acid;sulfate
CID 159561788
benzenesulfonic acid;propanoic acid
CID 6713682
calcium;benzenesulfonic acid;hydride;prop-2-enylbenzene
CID 174326701
benzenesulfonic acid;phthalic acid
CID 175224750

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;ethenamine?
The IUPAC name of benzenesulfonic acid;ethenamine (CID 175283513) is benzenesulfonic acid;ethenamine.
What is the SMILES notation for benzenesulfonic acid;ethenamine?
The canonical SMILES for benzenesulfonic acid;ethenamine is C=CN.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;ethenamine?
The InChIKey is HMJHXOBZJZVVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3S.C2H5N/c7-10(8,9)6-4-2-1-3-5-6;1-2-3/h1-5H,(H,7,8,9);2H,1,3H2.
What are the key properties of benzenesulfonic acid;ethenamine?
benzenesulfonic acid;ethenamine has a molecular weight of 201.25 g/mol, XLogP of 1.02, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;ethenamine is sourced from PubChem (CID 175283513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).