3-chloro-5-chlorosulfonyl-2-fluorobenzoic acid

C7H3Cl2FO4S — CID 50998476

IUPAC3-chloro-5-chlorosulfonyl-2-fluorobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)Cl)cc(Cl)c1F
InChIInChI=1S/C7H3Cl2FO4S/c8-5-2-3(15(9,13)14)1-4(6(5)10)7(11)12/h1-2H,(H,11,12)
InChIKeyHMQWQWDIXSLBGM-UHFFFAOYSA-N
MW273.07 g/mol
LogP2.10
Rot. Bonds2

About 3-chloro-5-chlorosulfonyl-2-fluorobenzoic acid

3-chloro-5-chlorosulfonyl-2-fluorobenzoic acid (PubChem CID 50998476) has the molecular formula C7H3Cl2FO4S and a molecular weight of 273.07 g/mol. Its IUPAC name is 3-chloro-5-chlorosulfonyl-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-chloro-5-chlorosulfonyl-2-fluorobenzoic acid
PubChem CID50998476
Molecular FormulaC7H3Cl2FO4S
Molecular Weight273.07 g/mol
Exact Mass271.91
IUPAC Name3-chloro-5-chlorosulfonyl-2-fluorobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)Cl)cc(Cl)c1F
InChIInChI=1S/C7H3Cl2FO4S/c8-5-2-3(15(9,13)14)1-4(6(5)10)7(11)12/h1-2H,(H,11,12)
InChIKeyHMQWQWDIXSLBGM-UHFFFAOYSA-N
XLogP2.10
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.07
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-chlorosulfonyl-2-fluorobenzoic acid?
The IUPAC name of 3-chloro-5-chlorosulfonyl-2-fluorobenzoic acid (CID 50998476) is 3-chloro-5-chlorosulfonyl-2-fluorobenzoic acid.
What is the SMILES notation for 3-chloro-5-chlorosulfonyl-2-fluorobenzoic acid?
The canonical SMILES for 3-chloro-5-chlorosulfonyl-2-fluorobenzoic acid is O=C(O)c1cc(S(=O)(=O)Cl)cc(Cl)c1F.
What is the InChIKey of 3-chloro-5-chlorosulfonyl-2-fluorobenzoic acid?
The InChIKey is HMQWQWDIXSLBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl2FO4S/c8-5-2-3(15(9,13)14)1-4(6(5)10)7(11)12/h1-2H,(H,11,12).
What are the key properties of 3-chloro-5-chlorosulfonyl-2-fluorobenzoic acid?
3-chloro-5-chlorosulfonyl-2-fluorobenzoic acid has a molecular weight of 273.07 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-chlorosulfonyl-2-fluorobenzoic acid is sourced from PubChem (CID 50998476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).