3-(3-ethylsulfanylpropylsulfonyl)-4,5-difluorobenzoic acid

C12H14F2O4S2 — CID 105116549

IUPAC3-(3-ethylsulfanylpropylsulfonyl)-4,5-difluorobenzoic acid
SMILESCCSCCCS(=O)(=O)c1cc(C(=O)O)cc(F)c1F
InChIInChI=1S/C12H14F2O4S2/c1-2-19-4-3-5-20(17,18)10-7-8(12(15)16)6-9(13)11(10)14/h6-7H,2-5H2,1H3,(H,15,16)
InChIKeyTYNWEJQXBWMJEQ-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.58
Rot. Bonds7

About 3-(3-ethylsulfanylpropylsulfonyl)-4,5-difluorobenzoic acid

3-(3-ethylsulfanylpropylsulfonyl)-4,5-difluorobenzoic acid (PubChem CID 105116549) has the molecular formula C12H14F2O4S2 and a molecular weight of 324.37 g/mol. Its IUPAC name is 3-(3-ethylsulfanylpropylsulfonyl)-4,5-difluorobenzoic acid.

Molecular Properties

Compound Name3-(3-ethylsulfanylpropylsulfonyl)-4,5-difluorobenzoic acid
PubChem CID105116549
Molecular FormulaC12H14F2O4S2
Molecular Weight324.37 g/mol
Exact Mass324.03
IUPAC Name3-(3-ethylsulfanylpropylsulfonyl)-4,5-difluorobenzoic acid
SMILESCCSCCCS(=O)(=O)c1cc(C(=O)O)cc(F)c1F
InChIInChI=1S/C12H14F2O4S2/c1-2-19-4-3-5-20(17,18)10-7-8(12(15)16)6-9(13)11(10)14/h6-7H,2-5H2,1H3,(H,15,16)
InChIKeyTYNWEJQXBWMJEQ-UHFFFAOYSA-N
XLogP2.58
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,4-difluoro-5-pentylsulfonylbenzoic acid
CID 105115938
3,4-difluoro-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid
CID 105116126
3-[2-(diethylamino)ethylsulfonyl]-4,5-difluorobenzoic acid
CID 105116158
3-but-3-enylsulfonyl-4,5-difluorobenzoic acid
CID 105116614
3-butylsulfonyl-5-fluoro-4-methylbenzoic acid
CID 43510452
3,4-difluoro-5-pent-3-ynylsulfonylbenzoic acid
CID 105116544
3,4-difluoro-5-(methylsulfamoyl)benzoic acid
CID 105111222
3-(1-amino-1-oxobutan-2-yl)sulfonyl-4,5-difluorobenzoic acid
CID 105116189
4-(3-ethylsulfanylpropylsulfonyl)-2-fluoroaniline
CID 113474815
3,4-difluoro-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid
CID 104656561
3,4-difluoro-5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid
CID 107216179
4-ethyl-3-(3-methylsulfanylpropylsulfonyl)benzoic acid
CID 113473862

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylsulfanylpropylsulfonyl)-4,5-difluorobenzoic acid?
The IUPAC name of 3-(3-ethylsulfanylpropylsulfonyl)-4,5-difluorobenzoic acid (CID 105116549) is 3-(3-ethylsulfanylpropylsulfonyl)-4,5-difluorobenzoic acid.
What is the SMILES notation for 3-(3-ethylsulfanylpropylsulfonyl)-4,5-difluorobenzoic acid?
The canonical SMILES for 3-(3-ethylsulfanylpropylsulfonyl)-4,5-difluorobenzoic acid is CCSCCCS(=O)(=O)c1cc(C(=O)O)cc(F)c1F.
What is the InChIKey of 3-(3-ethylsulfanylpropylsulfonyl)-4,5-difluorobenzoic acid?
The InChIKey is TYNWEJQXBWMJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O4S2/c1-2-19-4-3-5-20(17,18)10-7-8(12(15)16)6-9(13)11(10)14/h6-7H,2-5H2,1H3,(H,15,16).
What are the key properties of 3-(3-ethylsulfanylpropylsulfonyl)-4,5-difluorobenzoic acid?
3-(3-ethylsulfanylpropylsulfonyl)-4,5-difluorobenzoic acid has a molecular weight of 324.37 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylsulfanylpropylsulfonyl)-4,5-difluorobenzoic acid is sourced from PubChem (CID 105116549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).