3-amino-5,5,5-trifluoro-4-oxopentane-1-sulfonyl chloride

C5H7ClF3NO3S — CID 88792204

IUPAC3-amino-5,5,5-trifluoro-4-oxopentane-1-sulfonyl chloride
SMILESNC(CCS(=O)(=O)Cl)C(=O)C(F)(F)F
InChIInChI=1S/C5H7ClF3NO3S/c6-14(12,13)2-1-3(10)4(11)5(7,8)9/h3H,1-2,10H2
InChIKeySRBKKLUBLIUHMH-UHFFFAOYSA-N
MW253.63 g/mol
LogP0.40
Rot. Bonds4

About 3-amino-5,5,5-trifluoro-4-oxopentane-1-sulfonyl chloride

3-amino-5,5,5-trifluoro-4-oxopentane-1-sulfonyl chloride (PubChem CID 88792204) has the molecular formula C5H7ClF3NO3S and a molecular weight of 253.63 g/mol. Its IUPAC name is 3-amino-5,5,5-trifluoro-4-oxopentane-1-sulfonyl chloride.

Molecular Properties

Compound Name3-amino-5,5,5-trifluoro-4-oxopentane-1-sulfonyl chloride
PubChem CID88792204
Molecular FormulaC5H7ClF3NO3S
Molecular Weight253.63 g/mol
Exact Mass252.98
IUPAC Name3-amino-5,5,5-trifluoro-4-oxopentane-1-sulfonyl chloride
SMILESNC(CCS(=O)(=O)Cl)C(=O)C(F)(F)F
InChIInChI=1S/C5H7ClF3NO3S/c6-14(12,13)2-1-3(10)4(11)5(7,8)9/h3H,1-2,10H2
InChIKeySRBKKLUBLIUHMH-UHFFFAOYSA-N
XLogP0.40
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.63
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5,5,5-trifluoro-4-oxopentane-1-sulfonyl chloride?
The IUPAC name of 3-amino-5,5,5-trifluoro-4-oxopentane-1-sulfonyl chloride (CID 88792204) is 3-amino-5,5,5-trifluoro-4-oxopentane-1-sulfonyl chloride.
What is the SMILES notation for 3-amino-5,5,5-trifluoro-4-oxopentane-1-sulfonyl chloride?
The canonical SMILES for 3-amino-5,5,5-trifluoro-4-oxopentane-1-sulfonyl chloride is NC(CCS(=O)(=O)Cl)C(=O)C(F)(F)F.
What is the InChIKey of 3-amino-5,5,5-trifluoro-4-oxopentane-1-sulfonyl chloride?
The InChIKey is SRBKKLUBLIUHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClF3NO3S/c6-14(12,13)2-1-3(10)4(11)5(7,8)9/h3H,1-2,10H2.
What are the key properties of 3-amino-5,5,5-trifluoro-4-oxopentane-1-sulfonyl chloride?
3-amino-5,5,5-trifluoro-4-oxopentane-1-sulfonyl chloride has a molecular weight of 253.63 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5,5,5-trifluoro-4-oxopentane-1-sulfonyl chloride is sourced from PubChem (CID 88792204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).