2-chloro-5-[(3-fluorophenyl)methylsulfonyl]benzoic acid

C14H10ClFO4S — CID 43140996

IUPAC2-chloro-5-[(3-fluorophenyl)methylsulfonyl]benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)Cc2cccc(F)c2)ccc1Cl
InChIInChI=1S/C14H10ClFO4S/c15-13-5-4-11(7-12(13)14(17)18)21(19,20)8-9-2-1-3-10(16)6-9/h1-7H,8H2,(H,17,18)
InChIKeyIFVSJQFXFZTPGS-UHFFFAOYSA-N
MW328.75 g/mol
LogP3.15
Rot. Bonds4

About 2-chloro-5-[(3-fluorophenyl)methylsulfonyl]benzoic acid

2-chloro-5-[(3-fluorophenyl)methylsulfonyl]benzoic acid (PubChem CID 43140996) has the molecular formula C14H10ClFO4S and a molecular weight of 328.75 g/mol. Its IUPAC name is 2-chloro-5-[(3-fluorophenyl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(3-fluorophenyl)methylsulfonyl]benzoic acid
PubChem CID43140996
Molecular FormulaC14H10ClFO4S
Molecular Weight328.75 g/mol
Exact Mass328.00
IUPAC Name2-chloro-5-[(3-fluorophenyl)methylsulfonyl]benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)Cc2cccc(F)c2)ccc1Cl
InChIInChI=1S/C14H10ClFO4S/c15-13-5-4-11(7-12(13)14(17)18)21(19,20)8-9-2-1-3-10(16)6-9/h1-7H,8H2,(H,17,18)
InChIKeyIFVSJQFXFZTPGS-UHFFFAOYSA-N
XLogP3.15
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.75
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(3-fluorophenyl)methylsulfonyl]benzoic acid?
The IUPAC name of 2-chloro-5-[(3-fluorophenyl)methylsulfonyl]benzoic acid (CID 43140996) is 2-chloro-5-[(3-fluorophenyl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(3-fluorophenyl)methylsulfonyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[(3-fluorophenyl)methylsulfonyl]benzoic acid is O=C(O)c1cc(S(=O)(=O)Cc2cccc(F)c2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[(3-fluorophenyl)methylsulfonyl]benzoic acid?
The InChIKey is IFVSJQFXFZTPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFO4S/c15-13-5-4-11(7-12(13)14(17)18)21(19,20)8-9-2-1-3-10(16)6-9/h1-7H,8H2,(H,17,18).
What are the key properties of 2-chloro-5-[(3-fluorophenyl)methylsulfonyl]benzoic acid?
2-chloro-5-[(3-fluorophenyl)methylsulfonyl]benzoic acid has a molecular weight of 328.75 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(3-fluorophenyl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 43140996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).