3-chlorosulfonyl-2,6-difluorobenzoic acid

C7H3ClF2O4S — CID 3304796

IUPAC3-chlorosulfonyl-2,6-difluorobenzoic acid
SMILESO=C(O)c1c(F)ccc(S(=O)(=O)Cl)c1F
InChIInChI=1S/C7H3ClF2O4S/c8-15(13,14)4-2-1-3(9)5(6(4)10)7(11)12/h1-2H,(H,11,12)
InChIKeyQOVXKOPZKHCCHN-UHFFFAOYSA-N
MW256.61 g/mol
LogP1.59
Rot. Bonds2

About 3-chlorosulfonyl-2,6-difluorobenzoic acid

3-chlorosulfonyl-2,6-difluorobenzoic acid (PubChem CID 3304796) has the molecular formula C7H3ClF2O4S and a molecular weight of 256.61 g/mol. Its IUPAC name is 3-chlorosulfonyl-2,6-difluorobenzoic acid.

Molecular Properties

Compound Name3-chlorosulfonyl-2,6-difluorobenzoic acid
PubChem CID3304796
Molecular FormulaC7H3ClF2O4S
Molecular Weight256.61 g/mol
Exact Mass255.94
IUPAC Name3-chlorosulfonyl-2,6-difluorobenzoic acid
SMILESO=C(O)c1c(F)ccc(S(=O)(=O)Cl)c1F
InChIInChI=1S/C7H3ClF2O4S/c8-15(13,14)4-2-1-3(9)5(6(4)10)7(11)12/h1-2H,(H,11,12)
InChIKeyQOVXKOPZKHCCHN-UHFFFAOYSA-N
XLogP1.59
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.61
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(tert-butylcarbamoyl)-2,4-difluorobenzenesulfonyl chloride
CID 65372559
3-(2,2-difluoroethylsulfonyl)-2,6-difluorobenzoic acid
CID 54939186
3-(2-chloroprop-2-enylsulfonyl)-2,6-difluorobenzoic acid
CID 43323727
2-methoxyethyl 3-chlorosulfonyl-2,6-difluorobenzoate
CID 65373920
cyclopentyl 3-chlorosulfonyl-2,6-difluorobenzoate
CID 65398297
2,4-difluoro-3-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 65370851
3-(1-amino-1-oxopropan-2-yl)sulfonyl-2,6-difluorobenzoic acid
CID 43323690
3-(butylcarbamoyl)-2,4-difluorobenzenesulfonyl chloride
CID 65368086
2,6-difluoro-3-(3-hydroxybutylsulfonyl)benzoic acid
CID 113399020
3-(2,3-dihydroxypropylsulfonyl)-2,6-difluorobenzoic acid
CID 82851072
2-cyclopropylethyl 3-chlorosulfonyl-2,6-difluorobenzoate
CID 106206902
2,6-difluoro-3-(prop-2-enylsulfamoyl)benzoic acid
CID 30054012

Frequently Asked Questions

What is the IUPAC name of 3-chlorosulfonyl-2,6-difluorobenzoic acid?
The IUPAC name of 3-chlorosulfonyl-2,6-difluorobenzoic acid (CID 3304796) is 3-chlorosulfonyl-2,6-difluorobenzoic acid.
What is the SMILES notation for 3-chlorosulfonyl-2,6-difluorobenzoic acid?
The canonical SMILES for 3-chlorosulfonyl-2,6-difluorobenzoic acid is O=C(O)c1c(F)ccc(S(=O)(=O)Cl)c1F.
What is the InChIKey of 3-chlorosulfonyl-2,6-difluorobenzoic acid?
The InChIKey is QOVXKOPZKHCCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClF2O4S/c8-15(13,14)4-2-1-3(9)5(6(4)10)7(11)12/h1-2H,(H,11,12).
What are the key properties of 3-chlorosulfonyl-2,6-difluorobenzoic acid?
3-chlorosulfonyl-2,6-difluorobenzoic acid has a molecular weight of 256.61 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorosulfonyl-2,6-difluorobenzoic acid is sourced from PubChem (CID 3304796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).