(2-amino-3,4,4-trimethylpentyl) methanesulfonate

C9H21NO3S — CID 18316500

IUPAC(2-amino-3,4,4-trimethylpentyl) methanesulfonate
SMILESCC(C(N)COS(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C9H21NO3S/c1-7(9(2,3)4)8(10)6-13-14(5,11)12/h7-8H,6,10H2,1-5H3
InChIKeySIFXIWDZPILUFJ-UHFFFAOYSA-N
MW223.34 g/mol
LogP0.97
Rot. Bonds4

About (2-amino-3,4,4-trimethylpentyl) methanesulfonate

(2-amino-3,4,4-trimethylpentyl) methanesulfonate (PubChem CID 18316500) has the molecular formula C9H21NO3S and a molecular weight of 223.34 g/mol. Its IUPAC name is (2-amino-3,4,4-trimethylpentyl) methanesulfonate.

Molecular Properties

Compound Name(2-amino-3,4,4-trimethylpentyl) methanesulfonate
PubChem CID18316500
Molecular FormulaC9H21NO3S
Molecular Weight223.34 g/mol
Exact Mass223.12
IUPAC Name(2-amino-3,4,4-trimethylpentyl) methanesulfonate
SMILESCC(C(N)COS(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C9H21NO3S/c1-7(9(2,3)4)8(10)6-13-14(5,11)12/h7-8H,6,10H2,1-5H3
InChIKeySIFXIWDZPILUFJ-UHFFFAOYSA-N
XLogP0.97
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2-amino-3,4,4-trimethylpentyl) methanesulfonate?
The IUPAC name of (2-amino-3,4,4-trimethylpentyl) methanesulfonate (CID 18316500) is (2-amino-3,4,4-trimethylpentyl) methanesulfonate.
What is the SMILES notation for (2-amino-3,4,4-trimethylpentyl) methanesulfonate?
The canonical SMILES for (2-amino-3,4,4-trimethylpentyl) methanesulfonate is CC(C(N)COS(C)(=O)=O)C(C)(C)C.
What is the InChIKey of (2-amino-3,4,4-trimethylpentyl) methanesulfonate?
The InChIKey is SIFXIWDZPILUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO3S/c1-7(9(2,3)4)8(10)6-13-14(5,11)12/h7-8H,6,10H2,1-5H3.
What are the key properties of (2-amino-3,4,4-trimethylpentyl) methanesulfonate?
(2-amino-3,4,4-trimethylpentyl) methanesulfonate has a molecular weight of 223.34 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3,4,4-trimethylpentyl) methanesulfonate is sourced from PubChem (CID 18316500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).