[4-(1,3-dioxolan-2-yl)-3,3-dimethylbutyl] methanesulfonate

C10H20O5S — CID 54199015

IUPAC[4-(1,3-dioxolan-2-yl)-3,3-dimethylbutyl] methanesulfonate
SMILESCC(C)(CCOS(C)(=O)=O)CC1OCCO1
InChIInChI=1S/C10H20O5S/c1-10(2,4-5-15-16(3,11)12)8-9-13-6-7-14-9/h9H,4-8H2,1-3H3
InChIKeyPNXBGEHRACETAY-UHFFFAOYSA-N
MW252.33 g/mol
LogP1.14
Rot. Bonds6

About [4-(1,3-dioxolan-2-yl)-3,3-dimethylbutyl] methanesulfonate

[4-(1,3-dioxolan-2-yl)-3,3-dimethylbutyl] methanesulfonate (PubChem CID 54199015) has the molecular formula C10H20O5S and a molecular weight of 252.33 g/mol. Its IUPAC name is [4-(1,3-dioxolan-2-yl)-3,3-dimethylbutyl] methanesulfonate.

Molecular Properties

Compound Name[4-(1,3-dioxolan-2-yl)-3,3-dimethylbutyl] methanesulfonate
PubChem CID54199015
Molecular FormulaC10H20O5S
Molecular Weight252.33 g/mol
Exact Mass252.10
IUPAC Name[4-(1,3-dioxolan-2-yl)-3,3-dimethylbutyl] methanesulfonate
SMILESCC(C)(CCOS(C)(=O)=O)CC1OCCO1
InChIInChI=1S/C10H20O5S/c1-10(2,4-5-15-16(3,11)12)8-9-13-6-7-14-9/h9H,4-8H2,1-3H3
InChIKeyPNXBGEHRACETAY-UHFFFAOYSA-N
XLogP1.14
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 51.14
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

4-(1,3-Dioxolan-2-yl)-3,3-dimethylbutan-1-ol;methanesulfonic acid
CID 86745940
[3,3-dimethyl-5-[(2R)-oxan-2-yl]oxypentyl] methanesulfonate
CID 125482530
[3,3-dimethyl-5-[(2S)-oxan-2-yl]oxypentyl] methanesulfonate
CID 125482531

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dioxolan-2-yl)-3,3-dimethylbutyl] methanesulfonate?
The IUPAC name of [4-(1,3-dioxolan-2-yl)-3,3-dimethylbutyl] methanesulfonate (CID 54199015) is [4-(1,3-dioxolan-2-yl)-3,3-dimethylbutyl] methanesulfonate.
What is the SMILES notation for [4-(1,3-dioxolan-2-yl)-3,3-dimethylbutyl] methanesulfonate?
The canonical SMILES for [4-(1,3-dioxolan-2-yl)-3,3-dimethylbutyl] methanesulfonate is CC(C)(CCOS(C)(=O)=O)CC1OCCO1.
What is the InChIKey of [4-(1,3-dioxolan-2-yl)-3,3-dimethylbutyl] methanesulfonate?
The InChIKey is PNXBGEHRACETAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O5S/c1-10(2,4-5-15-16(3,11)12)8-9-13-6-7-14-9/h9H,4-8H2,1-3H3.
What are the key properties of [4-(1,3-dioxolan-2-yl)-3,3-dimethylbutyl] methanesulfonate?
[4-(1,3-dioxolan-2-yl)-3,3-dimethylbutyl] methanesulfonate has a molecular weight of 252.33 g/mol, XLogP of 1.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dioxolan-2-yl)-3,3-dimethylbutyl] methanesulfonate is sourced from PubChem (CID 54199015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).