11-(1,3-dioxolan-2-yl)undecyl 4-methylbenzenesulfonate

C21H34O5S — CID 10430997

IUPAC11-(1,3-dioxolan-2-yl)undecyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCCCCCCC2OCCO2)cc1
InChIInChI=1S/C21H34O5S/c1-19-12-14-20(15-13-19)27(22,23)26-16-10-8-6-4-2-3-5-7-9-11-21-24-17-18-25-21/h12-15,21H,2-11,16-18H2,1H3
InChIKeyNLSFPFISMRVGBT-UHFFFAOYSA-N
MW398.57 g/mol
LogP4.97
Rot. Bonds14

About 11-(1,3-dioxolan-2-yl)undecyl 4-methylbenzenesulfonate

11-(1,3-dioxolan-2-yl)undecyl 4-methylbenzenesulfonate (PubChem CID 10430997) has the molecular formula C21H34O5S and a molecular weight of 398.57 g/mol. Its IUPAC name is 11-(1,3-dioxolan-2-yl)undecyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name11-(1,3-dioxolan-2-yl)undecyl 4-methylbenzenesulfonate
PubChem CID10430997
Molecular FormulaC21H34O5S
Molecular Weight398.57 g/mol
Exact Mass398.21
IUPAC Name11-(1,3-dioxolan-2-yl)undecyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCCCCCCC2OCCO2)cc1
InChIInChI=1S/C21H34O5S/c1-19-12-14-20(15-13-19)27(22,23)26-16-10-8-6-4-2-3-5-7-9-11-21-24-17-18-25-21/h12-15,21H,2-11,16-18H2,1H3
InChIKeyNLSFPFISMRVGBT-UHFFFAOYSA-N
XLogP4.97
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 54.97
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

3-(oxiran-2-yl)propyl 4-methylbenzenesulfonate
CID 15312722
2-[(2R)-oxiran-2-yl]ethyl 4-methylbenzenesulfonate
CID 11770614
7-cyclohexylheptyl 4-methylbenzenesulfonate
CID 134943584
5-[(1R,2S)-2-decylcyclopropyl]pentyl 4-methylbenzenesulfonate
CID 10916844
8-(oxan-2-yloxy)octyl 4-methylbenzenesulfonate
CID 11361125
9-(4-methylphenyl)sulfonyloxynonanoic acid
CID 167464565
2-[(2R)-oxetan-2-yl]ethyl 4-methylbenzenesulfonate
CID 86732633
trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium
CID 131715731
8-[8-(oxan-2-yloxy)octoxy]octyl 4-methylbenzenesulfonate
CID 10815638
4-(2,2-dioxooxathiazinan-4-yl)butyl 4-methylbenzenesulfonate
CID 91844924
undecan-1-ol;undecyl 4-methylbenzenesulfonate
CID 161348484
CID 59014857
CID 59014857

Frequently Asked Questions

What is the IUPAC name of 11-(1,3-dioxolan-2-yl)undecyl 4-methylbenzenesulfonate?
The IUPAC name of 11-(1,3-dioxolan-2-yl)undecyl 4-methylbenzenesulfonate (CID 10430997) is 11-(1,3-dioxolan-2-yl)undecyl 4-methylbenzenesulfonate.
What is the SMILES notation for 11-(1,3-dioxolan-2-yl)undecyl 4-methylbenzenesulfonate?
The canonical SMILES for 11-(1,3-dioxolan-2-yl)undecyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCCCCCCCCC2OCCO2)cc1.
What is the InChIKey of 11-(1,3-dioxolan-2-yl)undecyl 4-methylbenzenesulfonate?
The InChIKey is NLSFPFISMRVGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O5S/c1-19-12-14-20(15-13-19)27(22,23)26-16-10-8-6-4-2-3-5-7-9-11-21-24-17-18-25-21/h12-15,21H,2-11,16-18H2,1H3.
What are the key properties of 11-(1,3-dioxolan-2-yl)undecyl 4-methylbenzenesulfonate?
11-(1,3-dioxolan-2-yl)undecyl 4-methylbenzenesulfonate has a molecular weight of 398.57 g/mol, XLogP of 4.97, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(1,3-dioxolan-2-yl)undecyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10430997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).