3,3-difluoro-3-(oxan-4-yl)propane-1-sulfonyl chloride

C8H13ClF2O3S — CID 164663958

IUPAC3,3-difluoro-3-(oxan-4-yl)propane-1-sulfonyl chloride
SMILESO=S(=O)(Cl)CCC(F)(F)C1CCOCC1
InChIInChI=1S/C8H13ClF2O3S/c9-15(12,13)6-3-8(10,11)7-1-4-14-5-2-7/h7H,1-6H2
InChIKeyPNICVVDNGVARNW-UHFFFAOYSA-N
MW262.70 g/mol
LogP2.01
Rot. Bonds4

About 3,3-difluoro-3-(oxan-4-yl)propane-1-sulfonyl chloride

3,3-difluoro-3-(oxan-4-yl)propane-1-sulfonyl chloride (PubChem CID 164663958) has the molecular formula C8H13ClF2O3S and a molecular weight of 262.70 g/mol. Its IUPAC name is 3,3-difluoro-3-(oxan-4-yl)propane-1-sulfonyl chloride.

Molecular Properties

Compound Name3,3-difluoro-3-(oxan-4-yl)propane-1-sulfonyl chloride
PubChem CID164663958
Molecular FormulaC8H13ClF2O3S
Molecular Weight262.70 g/mol
Exact Mass262.02
IUPAC Name3,3-difluoro-3-(oxan-4-yl)propane-1-sulfonyl chloride
SMILESO=S(=O)(Cl)CCC(F)(F)C1CCOCC1
InChIInChI=1S/C8H13ClF2O3S/c9-15(12,13)6-3-8(10,11)7-1-4-14-5-2-7/h7H,1-6H2
InChIKeyPNICVVDNGVARNW-UHFFFAOYSA-N
XLogP2.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.70
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-3-(oxan-4-yl)propane-1-sulfonyl chloride?
The IUPAC name of 3,3-difluoro-3-(oxan-4-yl)propane-1-sulfonyl chloride (CID 164663958) is 3,3-difluoro-3-(oxan-4-yl)propane-1-sulfonyl chloride.
What is the SMILES notation for 3,3-difluoro-3-(oxan-4-yl)propane-1-sulfonyl chloride?
The canonical SMILES for 3,3-difluoro-3-(oxan-4-yl)propane-1-sulfonyl chloride is O=S(=O)(Cl)CCC(F)(F)C1CCOCC1.
What is the InChIKey of 3,3-difluoro-3-(oxan-4-yl)propane-1-sulfonyl chloride?
The InChIKey is PNICVVDNGVARNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClF2O3S/c9-15(12,13)6-3-8(10,11)7-1-4-14-5-2-7/h7H,1-6H2.
What are the key properties of 3,3-difluoro-3-(oxan-4-yl)propane-1-sulfonyl chloride?
3,3-difluoro-3-(oxan-4-yl)propane-1-sulfonyl chloride has a molecular weight of 262.70 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-3-(oxan-4-yl)propane-1-sulfonyl chloride is sourced from PubChem (CID 164663958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).