2-(3,3-difluoropropylsulfonyl)acetic acid

C5H8F2O4S — CID 84670480

IUPAC2-(3,3-difluoropropylsulfonyl)acetic acid
SMILESO=C(O)CS(=O)(=O)CCC(F)F
InChIInChI=1S/C5H8F2O4S/c6-4(7)1-2-12(10,11)3-5(8)9/h4H,1-3H2,(H,8,9)
InChIKeyDGGWMNZWBWKSHM-UHFFFAOYSA-N
MW202.18 g/mol
LogP0.14
Rot. Bonds5

About 2-(3,3-difluoropropylsulfonyl)acetic acid

2-(3,3-difluoropropylsulfonyl)acetic acid (PubChem CID 84670480) has the molecular formula C5H8F2O4S and a molecular weight of 202.18 g/mol. Its IUPAC name is 2-(3,3-difluoropropylsulfonyl)acetic acid.

Molecular Properties

Compound Name2-(3,3-difluoropropylsulfonyl)acetic acid
PubChem CID84670480
Molecular FormulaC5H8F2O4S
Molecular Weight202.18 g/mol
Exact Mass202.01
IUPAC Name2-(3,3-difluoropropylsulfonyl)acetic acid
SMILESO=C(O)CS(=O)(=O)CCC(F)F
InChIInChI=1S/C5H8F2O4S/c6-4(7)1-2-12(10,11)3-5(8)9/h4H,1-3H2,(H,8,9)
InChIKeyDGGWMNZWBWKSHM-UHFFFAOYSA-N
XLogP0.14
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.18
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3'-Sulfonylbis(propanoic acid)
CID 80512
3-(3,3,4,4,5,5,6,6,6-Nonafluorohexylsulfonyl)propanoic acid
CID 86040710
2-(Butane-1-sulfonyl)acetic acid
CID 5302379
2-(Pentane-1-sulfonyl)acetic acid
CID 20221359
2-(2,2,2-Trifluoroethanesulfonyl)acetic acid
CID 20574043
3-Trifluoromethanesulfonylpropanoic acid
CID 22376723
2-(3,3,3-Trifluoropropanesulfonyl)acetic acid
CID 57425798
FT-sulfone; C6H9F3O4S
CID 64555244
2-(Cyclopropanesulfonyl)acetic acid
CID 56604726
2-(2,2-Difluoroethanesulfonyl)acetic acid
CID 60921768
4-Trifluoromethanesulfonylbutanoic acid
CID 165996881
2:2 Fluorotelomersulfonyl propanoic acid
CID 163324026

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropropylsulfonyl)acetic acid?
The IUPAC name of 2-(3,3-difluoropropylsulfonyl)acetic acid (CID 84670480) is 2-(3,3-difluoropropylsulfonyl)acetic acid.
What is the SMILES notation for 2-(3,3-difluoropropylsulfonyl)acetic acid?
The canonical SMILES for 2-(3,3-difluoropropylsulfonyl)acetic acid is O=C(O)CS(=O)(=O)CCC(F)F.
What is the InChIKey of 2-(3,3-difluoropropylsulfonyl)acetic acid?
The InChIKey is DGGWMNZWBWKSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F2O4S/c6-4(7)1-2-12(10,11)3-5(8)9/h4H,1-3H2,(H,8,9).
What are the key properties of 2-(3,3-difluoropropylsulfonyl)acetic acid?
2-(3,3-difluoropropylsulfonyl)acetic acid has a molecular weight of 202.18 g/mol, XLogP of 0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropropylsulfonyl)acetic acid is sourced from PubChem (CID 84670480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).