4-methylbenzenesulfonic acid;oxolan-2-ol

C11H16O5S — CID 71367864

IUPAC4-methylbenzenesulfonic acid;oxolan-2-ol
SMILESCc1ccc(S(=O)(=O)O)cc1.OC1CCCO1
InChIInChI=1S/C7H8O3S.C4H8O2/c1-6-2-4-7(5-3-6)11(8,9)10;5-4-2-1-3-6-4/h2-5H,1H3,(H,8,9,10);4-5H,1-3H2
InChIKeyOHVAZRADRQDBOL-UHFFFAOYSA-N
MW260.31 g/mol
LogP1.36
Rot. Bonds1

About 4-methylbenzenesulfonic acid;oxolan-2-ol

4-methylbenzenesulfonic acid;oxolan-2-ol (PubChem CID 71367864) has the molecular formula C11H16O5S and a molecular weight of 260.31 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;oxolan-2-ol.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;oxolan-2-ol
PubChem CID71367864
Molecular FormulaC11H16O5S
Molecular Weight260.31 g/mol
Exact Mass260.07
IUPAC Name4-methylbenzenesulfonic acid;oxolan-2-ol
SMILESCc1ccc(S(=O)(=O)O)cc1.OC1CCCO1
InChIInChI=1S/C7H8O3S.C4H8O2/c1-6-2-4-7(5-3-6)11(8,9)10;5-4-2-1-3-6-4/h2-5H,1H3,(H,8,9,10);4-5H,1-3H2
InChIKeyOHVAZRADRQDBOL-UHFFFAOYSA-N
XLogP1.36
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 51.36
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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Related Compounds

bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
4-methylbenzenesulfonic acid
CID 157221593
bis(4-methylbenzenesulfonic acid);oxane
CID 173435913
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
4-methylbenzenesulfonic acid;[(2R)-oxiran-2-yl]methanol
CID 122197608
(4-hydroxycyclohexyl)-trimethylazanium;4-methylbenzenesulfonic acid
CID 88663235
benzene;4-methylbenzenesulfonic acid
CID 22637252
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;oxolan-2-ol?
The IUPAC name of 4-methylbenzenesulfonic acid;oxolan-2-ol (CID 71367864) is 4-methylbenzenesulfonic acid;oxolan-2-ol.
What is the SMILES notation for 4-methylbenzenesulfonic acid;oxolan-2-ol?
The canonical SMILES for 4-methylbenzenesulfonic acid;oxolan-2-ol is Cc1ccc(S(=O)(=O)O)cc1.OC1CCCO1.
What is the InChIKey of 4-methylbenzenesulfonic acid;oxolan-2-ol?
The InChIKey is OHVAZRADRQDBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C4H8O2/c1-6-2-4-7(5-3-6)11(8,9)10;5-4-2-1-3-6-4/h2-5H,1H3,(H,8,9,10);4-5H,1-3H2.
What are the key properties of 4-methylbenzenesulfonic acid;oxolan-2-ol?
4-methylbenzenesulfonic acid;oxolan-2-ol has a molecular weight of 260.31 g/mol, XLogP of 1.36, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;oxolan-2-ol is sourced from PubChem (CID 71367864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).