4-methylbenzenesulfonic acid;[(2R)-oxiran-2-yl]methanol

C10H14O5S — CID 122197608

IUPAC4-methylbenzenesulfonic acid;[(2R)-oxiran-2-yl]methanol
SMILESCc1ccc(S(=O)(=O)O)cc1.OC[C@@H]1CO1
InChIInChI=1S/C7H8O3S.C3H6O2/c1-6-2-4-7(5-3-6)11(8,9)10;4-1-3-2-5-3/h2-5H,1H3,(H,8,9,10);3-4H,1-2H2/t;3-/m.1/s1
InChIKeyMDMDCOFICYQAIX-ZYRQIYSTSA-N
MW246.28 g/mol
LogP0.62
Rot. Bonds2

About 4-methylbenzenesulfonic acid;[(2R)-oxiran-2-yl]methanol

4-methylbenzenesulfonic acid;[(2R)-oxiran-2-yl]methanol (PubChem CID 122197608) has the molecular formula C10H14O5S and a molecular weight of 246.28 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;[(2R)-oxiran-2-yl]methanol.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;[(2R)-oxiran-2-yl]methanol
PubChem CID122197608
Molecular FormulaC10H14O5S
Molecular Weight246.28 g/mol
Exact Mass246.06
IUPAC Name4-methylbenzenesulfonic acid;[(2R)-oxiran-2-yl]methanol
SMILESCc1ccc(S(=O)(=O)O)cc1.OC[C@@H]1CO1
InChIInChI=1S/C7H8O3S.C3H6O2/c1-6-2-4-7(5-3-6)11(8,9)10;4-1-3-2-5-3/h2-5H,1H3,(H,8,9,10);3-4H,1-2H2/t;3-/m.1/s1
InChIKeyMDMDCOFICYQAIX-ZYRQIYSTSA-N
XLogP0.62
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 50.62
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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Related Compounds

[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(4-methylbenzenesulfonic acid)
CID 86755706
4-methylbenzenesulfonic acid
CID 157221593
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
4-methylbenzenesulfonic acid;1-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)pentan-3-amine
CID 88513003
dichloromethane;4-methylbenzenesulfonic acid
CID 158574203
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
benzene;4-methylbenzenesulfonic acid
CID 22637252
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;[(2R)-oxiran-2-yl]methanol?
The IUPAC name of 4-methylbenzenesulfonic acid;[(2R)-oxiran-2-yl]methanol (CID 122197608) is 4-methylbenzenesulfonic acid;[(2R)-oxiran-2-yl]methanol.
What is the SMILES notation for 4-methylbenzenesulfonic acid;[(2R)-oxiran-2-yl]methanol?
The canonical SMILES for 4-methylbenzenesulfonic acid;[(2R)-oxiran-2-yl]methanol is Cc1ccc(S(=O)(=O)O)cc1.OC[C@@H]1CO1.
What is the InChIKey of 4-methylbenzenesulfonic acid;[(2R)-oxiran-2-yl]methanol?
The InChIKey is MDMDCOFICYQAIX-ZYRQIYSTSA-N. The full InChI is InChI=1S/C7H8O3S.C3H6O2/c1-6-2-4-7(5-3-6)11(8,9)10;4-1-3-2-5-3/h2-5H,1H3,(H,8,9,10);3-4H,1-2H2/t;3-/m.1/s1.
What are the key properties of 4-methylbenzenesulfonic acid;[(2R)-oxiran-2-yl]methanol?
4-methylbenzenesulfonic acid;[(2R)-oxiran-2-yl]methanol has a molecular weight of 246.28 g/mol, XLogP of 0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;[(2R)-oxiran-2-yl]methanol is sourced from PubChem (CID 122197608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).