(2-methyl-1,3-dioxolan-2-yl)methyl 4-butan-2-ylbenzenesulfonate

C15H22O5S — CID 59751592

IUPAC(2-methyl-1,3-dioxolan-2-yl)methyl 4-butan-2-ylbenzenesulfonate
SMILESCCC(C)c1ccc(S(=O)(=O)OCC2(C)OCCO2)cc1
InChIInChI=1S/C15H22O5S/c1-4-12(2)13-5-7-14(8-6-13)21(16,17)20-11-15(3)18-9-10-19-15/h5-8,12H,4,9-11H2,1-3H3
InChIKeyMUJIAKUKRLXFPN-UHFFFAOYSA-N
MW314.40 g/mol
LogP2.67
Rot. Bonds6

About (2-methyl-1,3-dioxolan-2-yl)methyl 4-butan-2-ylbenzenesulfonate

(2-methyl-1,3-dioxolan-2-yl)methyl 4-butan-2-ylbenzenesulfonate (PubChem CID 59751592) has the molecular formula C15H22O5S and a molecular weight of 314.40 g/mol. Its IUPAC name is (2-methyl-1,3-dioxolan-2-yl)methyl 4-butan-2-ylbenzenesulfonate.

Molecular Properties

Compound Name(2-methyl-1,3-dioxolan-2-yl)methyl 4-butan-2-ylbenzenesulfonate
PubChem CID59751592
Molecular FormulaC15H22O5S
Molecular Weight314.40 g/mol
Exact Mass314.12
IUPAC Name(2-methyl-1,3-dioxolan-2-yl)methyl 4-butan-2-ylbenzenesulfonate
SMILESCCC(C)c1ccc(S(=O)(=O)OCC2(C)OCCO2)cc1
InChIInChI=1S/C15H22O5S/c1-4-12(2)13-5-7-14(8-6-13)21(16,17)20-11-15(3)18-9-10-19-15/h5-8,12H,4,9-11H2,1-3H3
InChIKeyMUJIAKUKRLXFPN-UHFFFAOYSA-N
XLogP2.67
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethylpropyl 4-butan-2-ylbenzenesulfonate
CID 18731090
butan-2-yl 4-butan-2-ylbenzenesulfonate
CID 20754274
(4,4-dimethyl-2-oxooxolan-3-yl) 4-butan-2-ylbenzenesulfonate
CID 59779727
4-[(2R)-butan-2-yl]benzenesulfonate
CID 140600971
4-[(2R)-butan-2-yl]benzenesulfonyl chloride
CID 98062552
4-butan-2-ylbenzenesulfonyl chloride
CID 3776048
4-butan-2-yl-N-methylbenzenesulfonamide
CID 19684297
(1-cyclohexylideneethylamino) 4-butan-2-ylbenzenesulfonate
CID 123522518
(2-methyloxiran-2-yl)methyl 4-methylbenzenesulfonate
CID 14237194
[(2R)-2-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10900803
4-butan-2-yl-N-[4-[(4-butan-2-ylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 25042708
4-butan-2-yl-N-(2-methylpropoxy)benzenesulfonamide
CID 82715696

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-dioxolan-2-yl)methyl 4-butan-2-ylbenzenesulfonate?
The IUPAC name of (2-methyl-1,3-dioxolan-2-yl)methyl 4-butan-2-ylbenzenesulfonate (CID 59751592) is (2-methyl-1,3-dioxolan-2-yl)methyl 4-butan-2-ylbenzenesulfonate.
What is the SMILES notation for (2-methyl-1,3-dioxolan-2-yl)methyl 4-butan-2-ylbenzenesulfonate?
The canonical SMILES for (2-methyl-1,3-dioxolan-2-yl)methyl 4-butan-2-ylbenzenesulfonate is CCC(C)c1ccc(S(=O)(=O)OCC2(C)OCCO2)cc1.
What is the InChIKey of (2-methyl-1,3-dioxolan-2-yl)methyl 4-butan-2-ylbenzenesulfonate?
The InChIKey is MUJIAKUKRLXFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5S/c1-4-12(2)13-5-7-14(8-6-13)21(16,17)20-11-15(3)18-9-10-19-15/h5-8,12H,4,9-11H2,1-3H3.
What are the key properties of (2-methyl-1,3-dioxolan-2-yl)methyl 4-butan-2-ylbenzenesulfonate?
(2-methyl-1,3-dioxolan-2-yl)methyl 4-butan-2-ylbenzenesulfonate has a molecular weight of 314.40 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-dioxolan-2-yl)methyl 4-butan-2-ylbenzenesulfonate is sourced from PubChem (CID 59751592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).