[(1R)-1-hydroxybutyl] 4-methylbenzenesulfonate

C11H16O4S — CID 87258202

IUPAC[(1R)-1-hydroxybutyl] 4-methylbenzenesulfonate
SMILESCCC[C@H](O)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H16O4S/c1-3-4-11(12)15-16(13,14)10-7-5-9(2)6-8-10/h5-8,11-12H,3-4H2,1-2H3/t11-/m1/s1
InChIKeyVYMFDJFUDOFOBV-LLVKDONJSA-N
MW244.31 g/mol
LogP1.82
Rot. Bonds5

About [(1R)-1-hydroxybutyl] 4-methylbenzenesulfonate

[(1R)-1-hydroxybutyl] 4-methylbenzenesulfonate (PubChem CID 87258202) has the molecular formula C11H16O4S and a molecular weight of 244.31 g/mol. Its IUPAC name is [(1R)-1-hydroxybutyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R)-1-hydroxybutyl] 4-methylbenzenesulfonate
PubChem CID87258202
Molecular FormulaC11H16O4S
Molecular Weight244.31 g/mol
Exact Mass244.08
IUPAC Name[(1R)-1-hydroxybutyl] 4-methylbenzenesulfonate
SMILESCCC[C@H](O)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H16O4S/c1-3-4-11(12)15-16(13,14)10-7-5-9(2)6-8-10/h5-8,11-12H,3-4H2,1-2H3/t11-/m1/s1
InChIKeyVYMFDJFUDOFOBV-LLVKDONJSA-N
XLogP1.82
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-hydroxydecyl 4-methylbenzenesulfonate
CID 22601185
[(1R)-2-bromo-1-hydroxyethyl] 4-methylbenzenesulfonate
CID 134933987
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
decan-4-yl 4-methylbenzenesulfonate
CID 73009260
(2R)-2-(4-methylphenyl)sulfonyloxyhexanoic acid
CID 87372485
[(2R,3S,4R,5R)-1,3,4,6-tetrahydroxy-5-(4-methylphenyl)sulfonyloxyhexan-2-yl] 4-methylbenzenesulfonate
CID 98525547
[(2R,3S,4R,5S)-1,3,4,6-tetrahydroxy-5-(4-methylphenyl)sulfonyloxyhexan-2-yl] 4-methylbenzenesulfonate
CID 98525545
14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate
CID 169082831
[(2S,5R,6R,9S)-1,2,9,10-tetrahydroxy-6-(4-methylphenyl)sulfonyloxydecan-5-yl] 4-methylbenzenesulfonate
CID 11060647
1-cyclopenta-2,4-dien-1-ylbutyl 4-methylbenzenesulfonate;cyclopentane;iron
CID 87634267
methyl 3-hydroxy-2-(4-methylphenyl)sulfonyloxypentanoate
CID 87355874
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-hydroxybutyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1R)-1-hydroxybutyl] 4-methylbenzenesulfonate (CID 87258202) is [(1R)-1-hydroxybutyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R)-1-hydroxybutyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1R)-1-hydroxybutyl] 4-methylbenzenesulfonate is CCC[C@H](O)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(1R)-1-hydroxybutyl] 4-methylbenzenesulfonate?
The InChIKey is VYMFDJFUDOFOBV-LLVKDONJSA-N. The full InChI is InChI=1S/C11H16O4S/c1-3-4-11(12)15-16(13,14)10-7-5-9(2)6-8-10/h5-8,11-12H,3-4H2,1-2H3/t11-/m1/s1.
What are the key properties of [(1R)-1-hydroxybutyl] 4-methylbenzenesulfonate?
[(1R)-1-hydroxybutyl] 4-methylbenzenesulfonate has a molecular weight of 244.31 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-hydroxybutyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87258202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).