2,6-dichloro-3-(2-hydroxypropylsulfonyl)benzoic acid

C10H10Cl2O5S — CID 65277506

IUPAC2,6-dichloro-3-(2-hydroxypropylsulfonyl)benzoic acid
SMILESCC(O)CS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1Cl
InChIInChI=1S/C10H10Cl2O5S/c1-5(13)4-18(16,17)7-3-2-6(11)8(9(7)12)10(14)15/h2-3,5,13H,4H2,1H3,(H,14,15)
InChIKeyQVBCWXZUAJUKPB-UHFFFAOYSA-N
MW313.16 g/mol
LogP1.85
Rot. Bonds4

About 2,6-dichloro-3-(2-hydroxypropylsulfonyl)benzoic acid

2,6-dichloro-3-(2-hydroxypropylsulfonyl)benzoic acid (PubChem CID 65277506) has the molecular formula C10H10Cl2O5S and a molecular weight of 313.16 g/mol. Its IUPAC name is 2,6-dichloro-3-(2-hydroxypropylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2,6-dichloro-3-(2-hydroxypropylsulfonyl)benzoic acid
PubChem CID65277506
Molecular FormulaC10H10Cl2O5S
Molecular Weight313.16 g/mol
Exact Mass311.96
IUPAC Name2,6-dichloro-3-(2-hydroxypropylsulfonyl)benzoic acid
SMILESCC(O)CS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1Cl
InChIInChI=1S/C10H10Cl2O5S/c1-5(13)4-18(16,17)7-3-2-6(11)8(9(7)12)10(14)15/h2-3,5,13H,4H2,1H3,(H,14,15)
InChIKeyQVBCWXZUAJUKPB-UHFFFAOYSA-N
XLogP1.85
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.16
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-dichloro-3-(2-hydroxypropylsulfamoyl)benzoic acid
CID 43499058
3-but-2-ynylsulfonyl-2,6-dichlorobenzoic acid
CID 55057646
2,6-dichloro-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]benzoic acid
CID 115942987
2,6-dichloro-3-(3-cyanopropylsulfonyl)benzoic acid
CID 43140764
3-[butan-2-yl(ethyl)sulfamoyl]-2,6-dichlorobenzoic acid
CID 43274410
2,6-dichloro-3-(pentan-3-ylsulfamoyl)benzoic acid
CID 29030781
2,6-dichloro-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
CID 43140748
2,6-dichloro-3-[ethyl(methyl)sulfamoyl]benzoic acid
CID 43263300
2,6-dichloro-3-(2-cyanopropylsulfamoyl)benzoic acid
CID 62668420
2,6-dichloro-3-pent-4-ynylsulfonylbenzoic acid
CID 113374204
3-(tert-butylsulfamoyl)-2,6-dichlorobenzoic acid
CID 16771513
2,6-dichloro-3-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]benzoic acid
CID 61066776

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-3-(2-hydroxypropylsulfonyl)benzoic acid?
The IUPAC name of 2,6-dichloro-3-(2-hydroxypropylsulfonyl)benzoic acid (CID 65277506) is 2,6-dichloro-3-(2-hydroxypropylsulfonyl)benzoic acid.
What is the SMILES notation for 2,6-dichloro-3-(2-hydroxypropylsulfonyl)benzoic acid?
The canonical SMILES for 2,6-dichloro-3-(2-hydroxypropylsulfonyl)benzoic acid is CC(O)CS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1Cl.
What is the InChIKey of 2,6-dichloro-3-(2-hydroxypropylsulfonyl)benzoic acid?
The InChIKey is QVBCWXZUAJUKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2O5S/c1-5(13)4-18(16,17)7-3-2-6(11)8(9(7)12)10(14)15/h2-3,5,13H,4H2,1H3,(H,14,15).
What are the key properties of 2,6-dichloro-3-(2-hydroxypropylsulfonyl)benzoic acid?
2,6-dichloro-3-(2-hydroxypropylsulfonyl)benzoic acid has a molecular weight of 313.16 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-3-(2-hydroxypropylsulfonyl)benzoic acid is sourced from PubChem (CID 65277506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).