4-methylbenzenesulfonic acid;(2R)-pent-4-en-2-ol

C12H18O4S — CID 71381106

IUPAC4-methylbenzenesulfonic acid;(2R)-pent-4-en-2-ol
SMILESC=CC[C@@H](C)O.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.C5H10O/c1-6-2-4-7(5-3-6)11(8,9)10;1-3-4-5(2)6/h2-5H,1H3,(H,8,9,10);3,5-6H,1,4H2,2H3/t;5-/m.1/s1
InChIKeyVJECGMNULOFYOR-QDXATWJZSA-N
MW258.34 g/mol
LogP2.19
Rot. Bonds3

About 4-methylbenzenesulfonic acid;(2R)-pent-4-en-2-ol

4-methylbenzenesulfonic acid;(2R)-pent-4-en-2-ol (PubChem CID 71381106) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;(2R)-pent-4-en-2-ol.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;(2R)-pent-4-en-2-ol
PubChem CID71381106
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Name4-methylbenzenesulfonic acid;(2R)-pent-4-en-2-ol
SMILESC=CC[C@@H](C)O.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.C5H10O/c1-6-2-4-7(5-3-6)11(8,9)10;1-3-4-5(2)6/h2-5H,1H3,(H,8,9,10);3,5-6H,1,4H2,2H3/t;5-/m.1/s1
InChIKeyVJECGMNULOFYOR-QDXATWJZSA-N
XLogP2.19
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 88693711
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ethene;bis(4-methylbenzenesulfonic acid)
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4-methylbenzenesulfonic acid
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bis(4-methylbenzenesulfonic acid);prop-2-enylhydrazine
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CID 173313269
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
CID 6371597
CID 6371597
5-ethenyl-2-methylpyridine;4-methylbenzenesulfonic acid
CID 71385600
heptan-2-ol;4-methylbenzenesulfonic acid
CID 71366776
dichloromethane;4-methylbenzenesulfonic acid
CID 158574203
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CID 162157785

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;(2R)-pent-4-en-2-ol?
The IUPAC name of 4-methylbenzenesulfonic acid;(2R)-pent-4-en-2-ol (CID 71381106) is 4-methylbenzenesulfonic acid;(2R)-pent-4-en-2-ol.
What is the SMILES notation for 4-methylbenzenesulfonic acid;(2R)-pent-4-en-2-ol?
The canonical SMILES for 4-methylbenzenesulfonic acid;(2R)-pent-4-en-2-ol is C=CC[C@@H](C)O.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;(2R)-pent-4-en-2-ol?
The InChIKey is VJECGMNULOFYOR-QDXATWJZSA-N. The full InChI is InChI=1S/C7H8O3S.C5H10O/c1-6-2-4-7(5-3-6)11(8,9)10;1-3-4-5(2)6/h2-5H,1H3,(H,8,9,10);3,5-6H,1,4H2,2H3/t;5-/m.1/s1.
What are the key properties of 4-methylbenzenesulfonic acid;(2R)-pent-4-en-2-ol?
4-methylbenzenesulfonic acid;(2R)-pent-4-en-2-ol has a molecular weight of 258.34 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;(2R)-pent-4-en-2-ol is sourced from PubChem (CID 71381106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).