4-ethenylbenzenesulfonic acid;2-ethenyl-6-methylbenzenesulfonic acid

C17H18O6S2 — CID 88655770

IUPAC4-ethenylbenzenesulfonic acid;2-ethenyl-6-methylbenzenesulfonic acid
SMILESC=Cc1ccc(S(=O)(=O)O)cc1.C=Cc1cccc(C)c1S(=O)(=O)O
InChIInChI=1S/C9H10O3S.C8H8O3S/c1-3-8-6-4-5-7(2)9(8)13(10,11)12;1-2-7-3-5-8(6-4-7)12(9,10)11/h3-6H,1H2,2H3,(H,10,11,12);2-6H,1H2,(H,9,10,11)
InChIKeyUKXZRFUSWCPTQY-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.46
Rot. Bonds4

About 4-ethenylbenzenesulfonic acid;2-ethenyl-6-methylbenzenesulfonic acid

4-ethenylbenzenesulfonic acid;2-ethenyl-6-methylbenzenesulfonic acid (PubChem CID 88655770) has the molecular formula C17H18O6S2 and a molecular weight of 382.46 g/mol. Its IUPAC name is 4-ethenylbenzenesulfonic acid;2-ethenyl-6-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-ethenylbenzenesulfonic acid;2-ethenyl-6-methylbenzenesulfonic acid
PubChem CID88655770
Molecular FormulaC17H18O6S2
Molecular Weight382.46 g/mol
Exact Mass382.05
IUPAC Name4-ethenylbenzenesulfonic acid;2-ethenyl-6-methylbenzenesulfonic acid
SMILESC=Cc1ccc(S(=O)(=O)O)cc1.C=Cc1cccc(C)c1S(=O)(=O)O
InChIInChI=1S/C9H10O3S.C8H8O3S/c1-3-8-6-4-5-7(2)9(8)13(10,11)12;1-2-7-3-5-8(6-4-7)12(9,10)11/h3-6H,1H2,2H3,(H,10,11,12);2-6H,1H2,(H,9,10,11)
InChIKeyUKXZRFUSWCPTQY-UHFFFAOYSA-N
XLogP3.46
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethenylbenzenesulfonic acid;2-ethenyl-6-methylbenzenesulfonic acid?
The IUPAC name of 4-ethenylbenzenesulfonic acid;2-ethenyl-6-methylbenzenesulfonic acid (CID 88655770) is 4-ethenylbenzenesulfonic acid;2-ethenyl-6-methylbenzenesulfonic acid.
What is the SMILES notation for 4-ethenylbenzenesulfonic acid;2-ethenyl-6-methylbenzenesulfonic acid?
The canonical SMILES for 4-ethenylbenzenesulfonic acid;2-ethenyl-6-methylbenzenesulfonic acid is C=Cc1ccc(S(=O)(=O)O)cc1.C=Cc1cccc(C)c1S(=O)(=O)O.
What is the InChIKey of 4-ethenylbenzenesulfonic acid;2-ethenyl-6-methylbenzenesulfonic acid?
The InChIKey is UKXZRFUSWCPTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S.C8H8O3S/c1-3-8-6-4-5-7(2)9(8)13(10,11)12;1-2-7-3-5-8(6-4-7)12(9,10)11/h3-6H,1H2,2H3,(H,10,11,12);2-6H,1H2,(H,9,10,11).
What are the key properties of 4-ethenylbenzenesulfonic acid;2-ethenyl-6-methylbenzenesulfonic acid?
4-ethenylbenzenesulfonic acid;2-ethenyl-6-methylbenzenesulfonic acid has a molecular weight of 382.46 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenylbenzenesulfonic acid;2-ethenyl-6-methylbenzenesulfonic acid is sourced from PubChem (CID 88655770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).