(4R,5R)-4,5-difluoro-1,3-dioxolan-2-one;1,3,2-dioxathiolane 2-oxide;4-fluoro-1,3-dioxolan-2-one;6-methylideneoxan-2-one;oxathiolane 2,2-dioxide;sulfanylidenephosphane

C17H24F3O14PS3 — CID 162118803

IUPAC(4R,5R)-4,5-difluoro-1,3-dioxolan-2-one;1,3,2-dioxathiolane 2-oxide;4-fluoro-1,3-dioxolan-2-one;6-methylideneoxan-2-one;oxathiolane 2,2-dioxide;sulfanylidenephosphane
SMILESC=C1CCCC(=O)O1.O=C1OCC(F)O1.O=C1O[C@H](F)[C@@H](F)O1.O=S1(=O)CCCO1.O=S1OCCO1.P=S
InChIInChI=1S/C6H8O2.C3H2F2O3.C3H3FO3.C3H6O3S.C2H4O3S.HPS/c1-5-3-2-4-6(7)8-5;4-1-2(5)8-3(6)7-1;4-2-1-6-3(5)7-2;4-7(5)3-1-2-6-7;3-6-4-1-2-5-6;1-2/h1-4H2;1-2H;2H,1H2;1-3H2;1-2H2;1H/t;1-,2-;;;;/m.0..../s1
InChIKeyZHDALNPAKGHFKJ-GAFJQRPLSA-N
MW636.53 g/mol
LogP2.36
Rot. Bonds

About (4R,5R)-4,5-difluoro-1,3-dioxolan-2-one;1,3,2-dioxathiolane 2-oxide;4-fluoro-1,3-dioxolan-2-one;6-methylideneoxan-2-one;oxathiolane 2,2-dioxide;sulfanylidenephosphane

(4R,5R)-4,5-difluoro-1,3-dioxolan-2-one;1,3,2-dioxathiolane 2-oxide;4-fluoro-1,3-dioxolan-2-one;6-methylideneoxan-2-one;oxathiolane 2,2-dioxide;sulfanylidenephosphane (PubChem CID 162118803) has the molecular formula C17H24F3O14PS3 and a molecular weight of 636.53 g/mol. Its IUPAC name is (4R,5R)-4,5-difluoro-1,3-dioxolan-2-one;1,3,2-dioxathiolane 2-oxide;4-fluoro-1,3-dioxolan-2-one;6-methylideneoxan-2-one;oxathiolane 2,2-dioxide;sulfanylidenephosphane.

Molecular Properties

Compound Name(4R,5R)-4,5-difluoro-1,3-dioxolan-2-one;1,3,2-dioxathiolane 2-oxide;4-fluoro-1,3-dioxolan-2-one;6-methylideneoxan-2-one;oxathiolane 2,2-dioxide;sulfanylidenephosphane
PubChem CID162118803
Molecular FormulaC17H24F3O14PS3
Molecular Weight636.53 g/mol
Exact Mass636.00
IUPAC Name(4R,5R)-4,5-difluoro-1,3-dioxolan-2-one;1,3,2-dioxathiolane 2-oxide;4-fluoro-1,3-dioxolan-2-one;6-methylideneoxan-2-one;oxathiolane 2,2-dioxide;sulfanylidenephosphane
SMILESC=C1CCCC(=O)O1.O=C1OCC(F)O1.O=C1O[C@H](F)[C@@H](F)O1.O=S1(=O)CCCO1.O=S1OCCO1.P=S
InChIInChI=1S/C6H8O2.C3H2F2O3.C3H3FO3.C3H6O3S.C2H4O3S.HPS/c1-5-3-2-4-6(7)8-5;4-1-2(5)8-3(6)7-1;4-2-1-6-3(5)7-2;4-7(5)3-1-2-6-7;3-6-4-1-2-5-6;1-2/h1-4H2;1-2H;2H,1H2;1-3H2;1-2H2;1H/t;1-,2-;;;;/m.0..../s1
InChIKeyZHDALNPAKGHFKJ-GAFJQRPLSA-N
XLogP2.36
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.53
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (4R,5R)-4,5-difluoro-1,3-dioxolan-2-one;1,3,2-dioxathiolane 2-oxide;4-fluoro-1,3-dioxolan-2-one;6-methylideneoxan-2-one;oxathiolane 2,2-dioxide;sulfanylidenephosphane with MolForge

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Related Compounds

1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide;4-fluoro-1,3-dioxolan-2-one
CID 175563848
CID 172774171
CID 172774171
1,3-dioxolan-2-one;4-fluoro-1,3-dioxolan-2-one
CID 157198471
carbonic acid;dimethyl carbonate;ethene;4-fluoro-1,3-dioxolan-2-one
CID 69479472
1-oxa-2λ6-thiacyclooctadecane 2,2-dioxide
CID 154094068
1-oxa-2λ6-thiacycloundecane 2,2-dioxide
CID 140634565
oxane-2,6-dione;hydrofluoride
CID 158320792
methane;2-methylideneoxathiolane 2-oxide;oxolan-2-one
CID 161097099
4,4-dibromo-1,3-dioxolan-2-one;4-fluoro-1,3-dioxolan-2-one
CID 67442671
(2,6-13C2)oxane-2,6-dione
CID 45039353
1,3,2-dioxathiolane 2,2-dioxide;1,3,2-dioxathiolane 2-oxide;1,3,2-dioxathiole 2-oxide;ethane;4-ethyl-1,3,2-dioxathiolane 2,2-dioxide;4-methyl-1,3,2-dioxathiolane 2,2-dioxide;oxathiane 2,2-dioxide;oxathiolane 2,2-dioxide;4-propyl-1,3,2-dioxathiolane 2,2-dioxide
CID 158789382
ethyl methyl carbonate;4-fluoro-1,3-dioxolan-2-one;fluoroethene
CID 162241357

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4,5-difluoro-1,3-dioxolan-2-one;1,3,2-dioxathiolane 2-oxide;4-fluoro-1,3-dioxolan-2-one;6-methylideneoxan-2-one;oxathiolane 2,2-dioxide;sulfanylidenephosphane?
The IUPAC name of (4R,5R)-4,5-difluoro-1,3-dioxolan-2-one;1,3,2-dioxathiolane 2-oxide;4-fluoro-1,3-dioxolan-2-one;6-methylideneoxan-2-one;oxathiolane 2,2-dioxide;sulfanylidenephosphane (CID 162118803) is (4R,5R)-4,5-difluoro-1,3-dioxolan-2-one;1,3,2-dioxathiolane 2-oxide;4-fluoro-1,3-dioxolan-2-one;6-methylideneoxan-2-one;oxathiolane 2,2-dioxide;sulfanylidenephosphane.
What is the SMILES notation for (4R,5R)-4,5-difluoro-1,3-dioxolan-2-one;1,3,2-dioxathiolane 2-oxide;4-fluoro-1,3-dioxolan-2-one;6-methylideneoxan-2-one;oxathiolane 2,2-dioxide;sulfanylidenephosphane?
The canonical SMILES for (4R,5R)-4,5-difluoro-1,3-dioxolan-2-one;1,3,2-dioxathiolane 2-oxide;4-fluoro-1,3-dioxolan-2-one;6-methylideneoxan-2-one;oxathiolane 2,2-dioxide;sulfanylidenephosphane is C=C1CCCC(=O)O1.O=C1OCC(F)O1.O=C1O[C@H](F)[C@@H](F)O1.O=S1(=O)CCCO1.O=S1OCCO1.P=S.
What is the InChIKey of (4R,5R)-4,5-difluoro-1,3-dioxolan-2-one;1,3,2-dioxathiolane 2-oxide;4-fluoro-1,3-dioxolan-2-one;6-methylideneoxan-2-one;oxathiolane 2,2-dioxide;sulfanylidenephosphane?
The InChIKey is ZHDALNPAKGHFKJ-GAFJQRPLSA-N. The full InChI is InChI=1S/C6H8O2.C3H2F2O3.C3H3FO3.C3H6O3S.C2H4O3S.HPS/c1-5-3-2-4-6(7)8-5;4-1-2(5)8-3(6)7-1;4-2-1-6-3(5)7-2;4-7(5)3-1-2-6-7;3-6-4-1-2-5-6;1-2/h1-4H2;1-2H;2H,1H2;1-3H2;1-2H2;1H/t;1-,2-;;;;/m.0..../s1.
What are the key properties of (4R,5R)-4,5-difluoro-1,3-dioxolan-2-one;1,3,2-dioxathiolane 2-oxide;4-fluoro-1,3-dioxolan-2-one;6-methylideneoxan-2-one;oxathiolane 2,2-dioxide;sulfanylidenephosphane?
(4R,5R)-4,5-difluoro-1,3-dioxolan-2-one;1,3,2-dioxathiolane 2-oxide;4-fluoro-1,3-dioxolan-2-one;6-methylideneoxan-2-one;oxathiolane 2,2-dioxide;sulfanylidenephosphane has a molecular weight of 636.53 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4,5-difluoro-1,3-dioxolan-2-one;1,3,2-dioxathiolane 2-oxide;4-fluoro-1,3-dioxolan-2-one;6-methylideneoxan-2-one;oxathiolane 2,2-dioxide;sulfanylidenephosphane is sourced from PubChem (CID 162118803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).