(1-chloro-2-fluoropropyl)sulfamic acid

C3H7ClFNO3S — CID 57126997

IUPAC(1-chloro-2-fluoropropyl)sulfamic acid
SMILESCC(F)C(Cl)NS(=O)(=O)O
InChIInChI=1S/C3H7ClFNO3S/c1-2(5)3(4)6-10(7,8)9/h2-3,6H,1H3,(H,7,8,9)
InChIKeyVVLYKTMQASUFNW-UHFFFAOYSA-N
MW191.61 g/mol
LogP0.30
Rot. Bonds3

About (1-chloro-2-fluoropropyl)sulfamic acid

(1-chloro-2-fluoropropyl)sulfamic acid (PubChem CID 57126997) has the molecular formula C3H7ClFNO3S and a molecular weight of 191.61 g/mol. Its IUPAC name is (1-chloro-2-fluoropropyl)sulfamic acid.

Molecular Properties

Compound Name(1-chloro-2-fluoropropyl)sulfamic acid
PubChem CID57126997
Molecular FormulaC3H7ClFNO3S
Molecular Weight191.61 g/mol
Exact Mass190.98
IUPAC Name(1-chloro-2-fluoropropyl)sulfamic acid
SMILESCC(F)C(Cl)NS(=O)(=O)O
InChIInChI=1S/C3H7ClFNO3S/c1-2(5)3(4)6-10(7,8)9/h2-3,6H,1H3,(H,7,8,9)
InChIKeyVVLYKTMQASUFNW-UHFFFAOYSA-N
XLogP0.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.61
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 (1-chloro-2-fluoropropyl)sulfamic acid?
The IUPAC name of (1-chloro-2-fluoropropyl)sulfamic acid (CID 57126997) is (1-chloro-2-fluoropropyl)sulfamic acid.
What is the SMILES notation for (1-chloro-2-fluoropropyl)sulfamic acid?
The canonical SMILES for (1-chloro-2-fluoropropyl)sulfamic acid is CC(F)C(Cl)NS(=O)(=O)O.
What is the InChIKey of (1-chloro-2-fluoropropyl)sulfamic acid?
The InChIKey is VVLYKTMQASUFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7ClFNO3S/c1-2(5)3(4)6-10(7,8)9/h2-3,6H,1H3,(H,7,8,9).
What are the key properties of (1-chloro-2-fluoropropyl)sulfamic acid?
(1-chloro-2-fluoropropyl)sulfamic acid has a molecular weight of 191.61 g/mol, XLogP of 0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-2-fluoropropyl)sulfamic acid is sourced from PubChem (CID 57126997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).