(2-fluoro-3-methylpentan-2-yl)sulfamic acid

C6H14FNO3S — CID 57299000

IUPAC(2-fluoro-3-methylpentan-2-yl)sulfamic acid
SMILESCCC(C)C(C)(F)NS(=O)(=O)O
InChIInChI=1S/C6H14FNO3S/c1-4-5(2)6(3,7)8-12(9,10)11/h5,8H,4H2,1-3H3,(H,9,10,11)
InChIKeyVAKOEGCZABUQRN-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.11
Rot. Bonds4

About (2-fluoro-3-methylpentan-2-yl)sulfamic acid

(2-fluoro-3-methylpentan-2-yl)sulfamic acid (PubChem CID 57299000) has the molecular formula C6H14FNO3S and a molecular weight of 199.25 g/mol. Its IUPAC name is (2-fluoro-3-methylpentan-2-yl)sulfamic acid.

Molecular Properties

Compound Name(2-fluoro-3-methylpentan-2-yl)sulfamic acid
PubChem CID57299000
Molecular FormulaC6H14FNO3S
Molecular Weight199.25 g/mol
Exact Mass199.07
IUPAC Name(2-fluoro-3-methylpentan-2-yl)sulfamic acid
SMILESCCC(C)C(C)(F)NS(=O)(=O)O
InChIInChI=1S/C6H14FNO3S/c1-4-5(2)6(3,7)8-12(9,10)11/h5,8H,4H2,1-3H3,(H,9,10,11)
InChIKeyVAKOEGCZABUQRN-UHFFFAOYSA-N
XLogP1.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-fluoro-3-methylpentan-2-yl)sulfamic acid?
The IUPAC name of (2-fluoro-3-methylpentan-2-yl)sulfamic acid (CID 57299000) is (2-fluoro-3-methylpentan-2-yl)sulfamic acid.
What is the SMILES notation for (2-fluoro-3-methylpentan-2-yl)sulfamic acid?
The canonical SMILES for (2-fluoro-3-methylpentan-2-yl)sulfamic acid is CCC(C)C(C)(F)NS(=O)(=O)O.
What is the InChIKey of (2-fluoro-3-methylpentan-2-yl)sulfamic acid?
The InChIKey is VAKOEGCZABUQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14FNO3S/c1-4-5(2)6(3,7)8-12(9,10)11/h5,8H,4H2,1-3H3,(H,9,10,11).
What are the key properties of (2-fluoro-3-methylpentan-2-yl)sulfamic acid?
(2-fluoro-3-methylpentan-2-yl)sulfamic acid has a molecular weight of 199.25 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-3-methylpentan-2-yl)sulfamic acid is sourced from PubChem (CID 57299000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).