4-methylbenzenesulfonic acid;(2-methyloxiran-2-yl)methanol

C11H16O5S — CID 71334555

IUPAC4-methylbenzenesulfonic acid;(2-methyloxiran-2-yl)methanol
SMILESCC1(CO)CO1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.C4H8O2/c1-6-2-4-7(5-3-6)11(8,9)10;1-4(2-5)3-6-4/h2-5H,1H3,(H,8,9,10);5H,2-3H2,1H3
InChIKeyRQPIVDPQYYCSFB-UHFFFAOYSA-N
MW260.31 g/mol
LogP1.01
Rot. Bonds2

About 4-methylbenzenesulfonic acid;(2-methyloxiran-2-yl)methanol

4-methylbenzenesulfonic acid;(2-methyloxiran-2-yl)methanol (PubChem CID 71334555) has the molecular formula C11H16O5S and a molecular weight of 260.31 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;(2-methyloxiran-2-yl)methanol.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;(2-methyloxiran-2-yl)methanol
PubChem CID71334555
Molecular FormulaC11H16O5S
Molecular Weight260.31 g/mol
Exact Mass260.07
IUPAC Name4-methylbenzenesulfonic acid;(2-methyloxiran-2-yl)methanol
SMILESCC1(CO)CO1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.C4H8O2/c1-6-2-4-7(5-3-6)11(8,9)10;1-4(2-5)3-6-4/h2-5H,1H3,(H,8,9,10);5H,2-3H2,1H3
InChIKeyRQPIVDPQYYCSFB-UHFFFAOYSA-N
XLogP1.01
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;(2-methyloxiran-2-yl)methanol?
The IUPAC name of 4-methylbenzenesulfonic acid;(2-methyloxiran-2-yl)methanol (CID 71334555) is 4-methylbenzenesulfonic acid;(2-methyloxiran-2-yl)methanol.
What is the SMILES notation for 4-methylbenzenesulfonic acid;(2-methyloxiran-2-yl)methanol?
The canonical SMILES for 4-methylbenzenesulfonic acid;(2-methyloxiran-2-yl)methanol is CC1(CO)CO1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;(2-methyloxiran-2-yl)methanol?
The InChIKey is RQPIVDPQYYCSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C4H8O2/c1-6-2-4-7(5-3-6)11(8,9)10;1-4(2-5)3-6-4/h2-5H,1H3,(H,8,9,10);5H,2-3H2,1H3.
What are the key properties of 4-methylbenzenesulfonic acid;(2-methyloxiran-2-yl)methanol?
4-methylbenzenesulfonic acid;(2-methyloxiran-2-yl)methanol has a molecular weight of 260.31 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;(2-methyloxiran-2-yl)methanol is sourced from PubChem (CID 71334555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).