3-(2,3-dihydroxypropylsulfonyl)-2,6-difluorobenzoic acid

C10H10F2O6S — CID 82851072

IUPAC3-(2,3-dihydroxypropylsulfonyl)-2,6-difluorobenzoic acid
SMILESO=C(O)c1c(F)ccc(S(=O)(=O)CC(O)CO)c1F
InChIInChI=1S/C10H10F2O6S/c11-6-1-2-7(9(12)8(6)10(15)16)19(17,18)4-5(14)3-13/h1-2,5,13-14H,3-4H2,(H,15,16)
InChIKeyAFBYNMXINZQKTK-UHFFFAOYSA-N
MW296.25 g/mol
LogP-0.21
Rot. Bonds5

About 3-(2,3-dihydroxypropylsulfonyl)-2,6-difluorobenzoic acid

3-(2,3-dihydroxypropylsulfonyl)-2,6-difluorobenzoic acid (PubChem CID 82851072) has the molecular formula C10H10F2O6S and a molecular weight of 296.25 g/mol. Its IUPAC name is 3-(2,3-dihydroxypropylsulfonyl)-2,6-difluorobenzoic acid.

Molecular Properties

Compound Name3-(2,3-dihydroxypropylsulfonyl)-2,6-difluorobenzoic acid
PubChem CID82851072
Molecular FormulaC10H10F2O6S
Molecular Weight296.25 g/mol
Exact Mass296.02
IUPAC Name3-(2,3-dihydroxypropylsulfonyl)-2,6-difluorobenzoic acid
SMILESO=C(O)c1c(F)ccc(S(=O)(=O)CC(O)CO)c1F
InChIInChI=1S/C10H10F2O6S/c11-6-1-2-7(9(12)8(6)10(15)16)19(17,18)4-5(14)3-13/h1-2,5,13-14H,3-4H2,(H,15,16)
InChIKeyAFBYNMXINZQKTK-UHFFFAOYSA-N
XLogP-0.21
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroxypropylsulfonyl)-2,6-difluorobenzoic acid?
The IUPAC name of 3-(2,3-dihydroxypropylsulfonyl)-2,6-difluorobenzoic acid (CID 82851072) is 3-(2,3-dihydroxypropylsulfonyl)-2,6-difluorobenzoic acid.
What is the SMILES notation for 3-(2,3-dihydroxypropylsulfonyl)-2,6-difluorobenzoic acid?
The canonical SMILES for 3-(2,3-dihydroxypropylsulfonyl)-2,6-difluorobenzoic acid is O=C(O)c1c(F)ccc(S(=O)(=O)CC(O)CO)c1F.
What is the InChIKey of 3-(2,3-dihydroxypropylsulfonyl)-2,6-difluorobenzoic acid?
The InChIKey is AFBYNMXINZQKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2O6S/c11-6-1-2-7(9(12)8(6)10(15)16)19(17,18)4-5(14)3-13/h1-2,5,13-14H,3-4H2,(H,15,16).
What are the key properties of 3-(2,3-dihydroxypropylsulfonyl)-2,6-difluorobenzoic acid?
3-(2,3-dihydroxypropylsulfonyl)-2,6-difluorobenzoic acid has a molecular weight of 296.25 g/mol, XLogP of -0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroxypropylsulfonyl)-2,6-difluorobenzoic acid is sourced from PubChem (CID 82851072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).