(2,2-difluorocyclopentyl)methyl-methylsulfamic acid

C7H13F2NO3S — CID 154691927

IUPAC(2,2-difluorocyclopentyl)methyl-methylsulfamic acid
SMILESCN(CC1CCCC1(F)F)S(=O)(=O)O
InChIInChI=1S/C7H13F2NO3S/c1-10(14(11,12)13)5-6-3-2-4-7(6,8)9/h6H,2-5H2,1H3,(H,11,12,13)
InChIKeyYMBCQUQWKJDIKS-UHFFFAOYSA-N
MW229.25 g/mol
LogP1.16
Rot. Bonds3

About (2,2-difluorocyclopentyl)methyl-methylsulfamic acid

(2,2-difluorocyclopentyl)methyl-methylsulfamic acid (PubChem CID 154691927) has the molecular formula C7H13F2NO3S and a molecular weight of 229.25 g/mol. Its IUPAC name is (2,2-difluorocyclopentyl)methyl-methylsulfamic acid.

Molecular Properties

Compound Name(2,2-difluorocyclopentyl)methyl-methylsulfamic acid
PubChem CID154691927
Molecular FormulaC7H13F2NO3S
Molecular Weight229.25 g/mol
Exact Mass229.06
IUPAC Name(2,2-difluorocyclopentyl)methyl-methylsulfamic acid
SMILESCN(CC1CCCC1(F)F)S(=O)(=O)O
InChIInChI=1S/C7H13F2NO3S/c1-10(14(11,12)13)5-6-3-2-4-7(6,8)9/h6H,2-5H2,1H3,(H,11,12,13)
InChIKeyYMBCQUQWKJDIKS-UHFFFAOYSA-N
XLogP1.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2-difluorocyclopentyl)methyl-methylsulfamic acid?
The IUPAC name of (2,2-difluorocyclopentyl)methyl-methylsulfamic acid (CID 154691927) is (2,2-difluorocyclopentyl)methyl-methylsulfamic acid.
What is the SMILES notation for (2,2-difluorocyclopentyl)methyl-methylsulfamic acid?
The canonical SMILES for (2,2-difluorocyclopentyl)methyl-methylsulfamic acid is CN(CC1CCCC1(F)F)S(=O)(=O)O.
What is the InChIKey of (2,2-difluorocyclopentyl)methyl-methylsulfamic acid?
The InChIKey is YMBCQUQWKJDIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NO3S/c1-10(14(11,12)13)5-6-3-2-4-7(6,8)9/h6H,2-5H2,1H3,(H,11,12,13).
What are the key properties of (2,2-difluorocyclopentyl)methyl-methylsulfamic acid?
(2,2-difluorocyclopentyl)methyl-methylsulfamic acid has a molecular weight of 229.25 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluorocyclopentyl)methyl-methylsulfamic acid is sourced from PubChem (CID 154691927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).