bis(4-methylbenzenesulfonic acid);prop-2-enylhydrazine

C17H24N2O6S2 — CID 134983822

IUPACbis(4-methylbenzenesulfonic acid);prop-2-enylhydrazine
SMILESC=CCNN.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/2C7H8O3S.C3H8N2/c2*1-6-2-4-7(5-3-6)11(8,9)10;1-2-3-5-4/h2*2-5H,1H3,(H,8,9,10);2,5H,1,3-4H2
InChIKeyBFSSBFABRQDHFM-UHFFFAOYSA-N
MW416.52 g/mol
LogP2.12
Rot. Bonds4

About bis(4-methylbenzenesulfonic acid);prop-2-enylhydrazine

bis(4-methylbenzenesulfonic acid);prop-2-enylhydrazine (PubChem CID 134983822) has the molecular formula C17H24N2O6S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is bis(4-methylbenzenesulfonic acid);prop-2-enylhydrazine.

Molecular Properties

Compound Namebis(4-methylbenzenesulfonic acid);prop-2-enylhydrazine
PubChem CID134983822
Molecular FormulaC17H24N2O6S2
Molecular Weight416.52 g/mol
Exact Mass416.11
IUPAC Namebis(4-methylbenzenesulfonic acid);prop-2-enylhydrazine
SMILESC=CCNN.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/2C7H8O3S.C3H8N2/c2*1-6-2-4-7(5-3-6)11(8,9)10;1-2-3-5-4/h2*2-5H,1H3,(H,8,9,10);2,5H,1,3-4H2
InChIKeyBFSSBFABRQDHFM-UHFFFAOYSA-N
XLogP2.12
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-methylbenzenesulfonic acid;trimethyl(prop-2-enyl)azanium
CID 6713455
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625
4-methylbenzenesulfonic acid
CID 157221593
carbamic acid;4-methylbenzenesulfonic acid
CID 172730422
4-methylbenzenesulfonic acid;(2R)-pent-4-en-2-ol
CID 71381106
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
dichloromethane;4-methylbenzenesulfonic acid
CID 158574203
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
benzene;4-methylbenzenesulfonic acid
CID 22637252

Frequently Asked Questions

What is the IUPAC name of bis(4-methylbenzenesulfonic acid);prop-2-enylhydrazine?
The IUPAC name of bis(4-methylbenzenesulfonic acid);prop-2-enylhydrazine (CID 134983822) is bis(4-methylbenzenesulfonic acid);prop-2-enylhydrazine.
What is the SMILES notation for bis(4-methylbenzenesulfonic acid);prop-2-enylhydrazine?
The canonical SMILES for bis(4-methylbenzenesulfonic acid);prop-2-enylhydrazine is C=CCNN.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of bis(4-methylbenzenesulfonic acid);prop-2-enylhydrazine?
The InChIKey is BFSSBFABRQDHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H8O3S.C3H8N2/c2*1-6-2-4-7(5-3-6)11(8,9)10;1-2-3-5-4/h2*2-5H,1H3,(H,8,9,10);2,5H,1,3-4H2.
What are the key properties of bis(4-methylbenzenesulfonic acid);prop-2-enylhydrazine?
bis(4-methylbenzenesulfonic acid);prop-2-enylhydrazine has a molecular weight of 416.52 g/mol, XLogP of 2.12, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylbenzenesulfonic acid);prop-2-enylhydrazine is sourced from PubChem (CID 134983822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).