4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butyl 4-methylbenzenesulfonate

C16H24O5S — CID 12770866

IUPAC4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCC[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C16H24O5S/c1-13-7-9-15(10-8-13)22(17,18)20-11-5-4-6-14-12-19-16(2,3)21-14/h7-10,14H,4-6,11-12H2,1-3H3/t14-/m0/s1
InChIKeyMXJVPISVFNYWFD-AWEZNQCLSA-N
MW328.43 g/mol
LogP3.02
Rot. Bonds7

About 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butyl 4-methylbenzenesulfonate

4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butyl 4-methylbenzenesulfonate (PubChem CID 12770866) has the molecular formula C16H24O5S and a molecular weight of 328.43 g/mol. Its IUPAC name is 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butyl 4-methylbenzenesulfonate
PubChem CID12770866
Molecular FormulaC16H24O5S
Molecular Weight328.43 g/mol
Exact Mass328.13
IUPAC Name4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCC[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C16H24O5S/c1-13-7-9-15(10-8-13)22(17,18)20-11-5-4-6-14-12-19-16(2,3)21-14/h7-10,14H,4-6,11-12H2,1-3H3/t14-/m0/s1
InChIKeyMXJVPISVFNYWFD-AWEZNQCLSA-N
XLogP3.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 2723760
[(3S,4S)-1,6-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methylphenyl)sulfonyloxyhexan-3-yl] 4-methylbenzenesulfonate
CID 10841654
3-(oxiran-2-yl)propyl 4-methylbenzenesulfonate
CID 15312722
3-[2-methyl-2-(5-oxohepta-2,6-dienyl)-1,3-dioxolan-4-yl]propyl 4-methylbenzenesulfonate
CID 90872270
(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate
CID 14893699
2-[(2R)-oxiran-2-yl]ethyl 4-methylbenzenesulfonate
CID 11770614
11-(1,3-dioxolan-2-yl)undecyl 4-methylbenzenesulfonate
CID 10430997
5-[(1R,2S)-2-decylcyclopropyl]pentyl 4-methylbenzenesulfonate
CID 10916844
7-cyclohexylheptyl 4-methylbenzenesulfonate
CID 134943584
4-(2,2-dioxooxathiazinan-4-yl)butyl 4-methylbenzenesulfonate
CID 91844924
CID 59014857
CID 59014857
methyl 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzenesulfonate
CID 172820946

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butyl 4-methylbenzenesulfonate?
The IUPAC name of 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butyl 4-methylbenzenesulfonate (CID 12770866) is 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butyl 4-methylbenzenesulfonate.
What is the SMILES notation for 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butyl 4-methylbenzenesulfonate?
The canonical SMILES for 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCC[C@H]2COC(C)(C)O2)cc1.
What is the InChIKey of 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butyl 4-methylbenzenesulfonate?
The InChIKey is MXJVPISVFNYWFD-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24O5S/c1-13-7-9-15(10-8-13)22(17,18)20-11-5-4-6-14-12-19-16(2,3)21-14/h7-10,14H,4-6,11-12H2,1-3H3/t14-/m0/s1.
What are the key properties of 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butyl 4-methylbenzenesulfonate?
4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butyl 4-methylbenzenesulfonate has a molecular weight of 328.43 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butyl 4-methylbenzenesulfonate is sourced from PubChem (CID 12770866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).