4-methyl-2-prop-2-ynylbenzenesulfonic acid

C10H10O3S — CID 87262958

IUPAC4-methyl-2-prop-2-ynylbenzenesulfonic acid
SMILESC#CCc1cc(C)ccc1S(=O)(=O)O
InChIInChI=1S/C10H10O3S/c1-3-4-9-7-8(2)5-6-10(9)14(11,12)13/h1,5-7H,4H2,2H3,(H,11,12,13)
InChIKeyKLJCIJJMNYYJPY-UHFFFAOYSA-N
MW210.25 g/mol
LogP1.42
Rot. Bonds2

About 4-methyl-2-prop-2-ynylbenzenesulfonic acid

4-methyl-2-prop-2-ynylbenzenesulfonic acid (PubChem CID 87262958) has the molecular formula C10H10O3S and a molecular weight of 210.25 g/mol. Its IUPAC name is 4-methyl-2-prop-2-ynylbenzenesulfonic acid.

Molecular Properties

Compound Name4-methyl-2-prop-2-ynylbenzenesulfonic acid
PubChem CID87262958
Molecular FormulaC10H10O3S
Molecular Weight210.25 g/mol
Exact Mass210.04
IUPAC Name4-methyl-2-prop-2-ynylbenzenesulfonic acid
SMILESC#CCc1cc(C)ccc1S(=O)(=O)O
InChIInChI=1S/C10H10O3S/c1-3-4-9-7-8(2)5-6-10(9)14(11,12)13/h1,5-7H,4H2,2H3,(H,11,12,13)
InChIKeyKLJCIJJMNYYJPY-UHFFFAOYSA-N
XLogP1.42
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-prop-2-ynylbenzenesulfonic acid?
The IUPAC name of 4-methyl-2-prop-2-ynylbenzenesulfonic acid (CID 87262958) is 4-methyl-2-prop-2-ynylbenzenesulfonic acid.
What is the SMILES notation for 4-methyl-2-prop-2-ynylbenzenesulfonic acid?
The canonical SMILES for 4-methyl-2-prop-2-ynylbenzenesulfonic acid is C#CCc1cc(C)ccc1S(=O)(=O)O.
What is the InChIKey of 4-methyl-2-prop-2-ynylbenzenesulfonic acid?
The InChIKey is KLJCIJJMNYYJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3S/c1-3-4-9-7-8(2)5-6-10(9)14(11,12)13/h1,5-7H,4H2,2H3,(H,11,12,13).
What are the key properties of 4-methyl-2-prop-2-ynylbenzenesulfonic acid?
4-methyl-2-prop-2-ynylbenzenesulfonic acid has a molecular weight of 210.25 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-prop-2-ynylbenzenesulfonic acid is sourced from PubChem (CID 87262958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).