(3-carbamoyloxy-2-fluoro-4,4-dimethylpentyl) methanesulfonate

C9H18FNO5S — CID 87383332

IUPAC(3-carbamoyloxy-2-fluoro-4,4-dimethylpentyl) methanesulfonate
SMILESCC(C)(C)C(OC(N)=O)C(F)COS(C)(=O)=O
InChIInChI=1S/C9H18FNO5S/c1-9(2,3)7(16-8(11)12)6(10)5-15-17(4,13)14/h6-7H,5H2,1-4H3,(H2,11,12)
InChIKeyONCVZLCEALFMPC-UHFFFAOYSA-N
MW271.31 g/mol
LogP0.81
Rot. Bonds5

About (3-carbamoyloxy-2-fluoro-4,4-dimethylpentyl) methanesulfonate

(3-carbamoyloxy-2-fluoro-4,4-dimethylpentyl) methanesulfonate (PubChem CID 87383332) has the molecular formula C9H18FNO5S and a molecular weight of 271.31 g/mol. Its IUPAC name is (3-carbamoyloxy-2-fluoro-4,4-dimethylpentyl) methanesulfonate.

Molecular Properties

Compound Name(3-carbamoyloxy-2-fluoro-4,4-dimethylpentyl) methanesulfonate
PubChem CID87383332
Molecular FormulaC9H18FNO5S
Molecular Weight271.31 g/mol
Exact Mass271.09
IUPAC Name(3-carbamoyloxy-2-fluoro-4,4-dimethylpentyl) methanesulfonate
SMILESCC(C)(C)C(OC(N)=O)C(F)COS(C)(=O)=O
InChIInChI=1S/C9H18FNO5S/c1-9(2,3)7(16-8(11)12)6(10)5-15-17(4,13)14/h6-7H,5H2,1-4H3,(H2,11,12)
InChIKeyONCVZLCEALFMPC-UHFFFAOYSA-N
XLogP0.81
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3-carbamoyloxy-2-fluoro-4,4-dimethylpentyl) methanesulfonate?
The IUPAC name of (3-carbamoyloxy-2-fluoro-4,4-dimethylpentyl) methanesulfonate (CID 87383332) is (3-carbamoyloxy-2-fluoro-4,4-dimethylpentyl) methanesulfonate.
What is the SMILES notation for (3-carbamoyloxy-2-fluoro-4,4-dimethylpentyl) methanesulfonate?
The canonical SMILES for (3-carbamoyloxy-2-fluoro-4,4-dimethylpentyl) methanesulfonate is CC(C)(C)C(OC(N)=O)C(F)COS(C)(=O)=O.
What is the InChIKey of (3-carbamoyloxy-2-fluoro-4,4-dimethylpentyl) methanesulfonate?
The InChIKey is ONCVZLCEALFMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18FNO5S/c1-9(2,3)7(16-8(11)12)6(10)5-15-17(4,13)14/h6-7H,5H2,1-4H3,(H2,11,12).
What are the key properties of (3-carbamoyloxy-2-fluoro-4,4-dimethylpentyl) methanesulfonate?
(3-carbamoyloxy-2-fluoro-4,4-dimethylpentyl) methanesulfonate has a molecular weight of 271.31 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoyloxy-2-fluoro-4,4-dimethylpentyl) methanesulfonate is sourced from PubChem (CID 87383332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).