(4-methyl-2-propan-2-ylpentyl) methanesulfonate

C10H22O3S — CID 22597169

IUPAC(4-methyl-2-propan-2-ylpentyl) methanesulfonate
SMILESCC(C)CC(COS(C)(=O)=O)C(C)C
InChIInChI=1S/C10H22O3S/c1-8(2)6-10(9(3)4)7-13-14(5,11)12/h8-10H,6-7H2,1-5H3
InChIKeyOHWGMQCHFZQLCY-UHFFFAOYSA-N
MW222.35 g/mol
LogP2.28
Rot. Bonds6

About (4-methyl-2-propan-2-ylpentyl) methanesulfonate

(4-methyl-2-propan-2-ylpentyl) methanesulfonate (PubChem CID 22597169) has the molecular formula C10H22O3S and a molecular weight of 222.35 g/mol. Its IUPAC name is (4-methyl-2-propan-2-ylpentyl) methanesulfonate.

Molecular Properties

Compound Name(4-methyl-2-propan-2-ylpentyl) methanesulfonate
PubChem CID22597169
Molecular FormulaC10H22O3S
Molecular Weight222.35 g/mol
Exact Mass222.13
IUPAC Name(4-methyl-2-propan-2-ylpentyl) methanesulfonate
SMILESCC(C)CC(COS(C)(=O)=O)C(C)C
InChIInChI=1S/C10H22O3S/c1-8(2)6-10(9(3)4)7-13-14(5,11)12/h8-10H,6-7H2,1-5H3
InChIKeyOHWGMQCHFZQLCY-UHFFFAOYSA-N
XLogP2.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-propan-2-ylpentyl) methanesulfonate?
The IUPAC name of (4-methyl-2-propan-2-ylpentyl) methanesulfonate (CID 22597169) is (4-methyl-2-propan-2-ylpentyl) methanesulfonate.
What is the SMILES notation for (4-methyl-2-propan-2-ylpentyl) methanesulfonate?
The canonical SMILES for (4-methyl-2-propan-2-ylpentyl) methanesulfonate is CC(C)CC(COS(C)(=O)=O)C(C)C.
What is the InChIKey of (4-methyl-2-propan-2-ylpentyl) methanesulfonate?
The InChIKey is OHWGMQCHFZQLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O3S/c1-8(2)6-10(9(3)4)7-13-14(5,11)12/h8-10H,6-7H2,1-5H3.
What are the key properties of (4-methyl-2-propan-2-ylpentyl) methanesulfonate?
(4-methyl-2-propan-2-ylpentyl) methanesulfonate has a molecular weight of 222.35 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-propan-2-ylpentyl) methanesulfonate is sourced from PubChem (CID 22597169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).