2-chloro-3-fluoro-5-prop-2-ynylsulfonylbenzoic acid

C10H6ClFO4S — CID 81461418

IUPAC2-chloro-3-fluoro-5-prop-2-ynylsulfonylbenzoic acid
SMILESC#CCS(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C10H6ClFO4S/c1-2-3-17(15,16)6-4-7(10(13)14)9(11)8(12)5-6/h1,4-5H,3H2,(H,13,14)
InChIKeyFEALLSAIBKNZJI-UHFFFAOYSA-N
MW276.67 g/mol
LogP1.58
Rot. Bonds3

About 2-chloro-3-fluoro-5-prop-2-ynylsulfonylbenzoic acid

2-chloro-3-fluoro-5-prop-2-ynylsulfonylbenzoic acid (PubChem CID 81461418) has the molecular formula C10H6ClFO4S and a molecular weight of 276.67 g/mol. Its IUPAC name is 2-chloro-3-fluoro-5-prop-2-ynylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-chloro-3-fluoro-5-prop-2-ynylsulfonylbenzoic acid
PubChem CID81461418
Molecular FormulaC10H6ClFO4S
Molecular Weight276.67 g/mol
Exact Mass275.97
IUPAC Name2-chloro-3-fluoro-5-prop-2-ynylsulfonylbenzoic acid
SMILESC#CCS(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C10H6ClFO4S/c1-2-3-17(15,16)6-4-7(10(13)14)9(11)8(12)5-6/h1,4-5H,3H2,(H,13,14)
InChIKeyFEALLSAIBKNZJI-UHFFFAOYSA-N
XLogP1.58
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.67
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-(3-amino-3-oxopropyl)sulfonyl-2-chloro-3-fluorobenzoic acid
CID 81461333
2-chloro-3-fluoro-5-(2-methylsulfonylethylsulfonyl)benzoic acid
CID 81461959
2-chloro-5-(cyclopropylmethylsulfonyl)-3-fluorobenzoic acid
CID 81461957
5-butylsulfonyl-2-chloro-3-fluorobenzoic acid
CID 81461497
2-chloro-3-fluoro-5-(2-methoxyethylsulfonyl)benzoic acid
CID 81460955
2-chloro-3-fluoro-5-(2-methylbutylsulfonyl)benzoic acid
CID 81461807
2-chloro-3-fluoro-5-(thiophen-2-ylmethylsulfonyl)benzoic acid
CID 81461883
2-chloro-3-fluoro-5-[2-(2-hydroxyethoxy)ethylsulfonyl]benzoic acid
CID 81461579
2-chloro-3-fluoro-5-[2-(trifluoromethylsulfanyl)ethylsulfonyl]benzoic acid
CID 116616541
2-chloro-3-fluoro-5-(4-methoxybutylsulfonyl)benzoic acid
CID 104648189
5-(2-butoxyethylsulfonyl)-2-chloro-3-fluorobenzoic acid
CID 81451743
2-chloro-3-fluoro-5-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid
CID 103135517

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-fluoro-5-prop-2-ynylsulfonylbenzoic acid?
The IUPAC name of 2-chloro-3-fluoro-5-prop-2-ynylsulfonylbenzoic acid (CID 81461418) is 2-chloro-3-fluoro-5-prop-2-ynylsulfonylbenzoic acid.
What is the SMILES notation for 2-chloro-3-fluoro-5-prop-2-ynylsulfonylbenzoic acid?
The canonical SMILES for 2-chloro-3-fluoro-5-prop-2-ynylsulfonylbenzoic acid is C#CCS(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-3-fluoro-5-prop-2-ynylsulfonylbenzoic acid?
The InChIKey is FEALLSAIBKNZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClFO4S/c1-2-3-17(15,16)6-4-7(10(13)14)9(11)8(12)5-6/h1,4-5H,3H2,(H,13,14).
What are the key properties of 2-chloro-3-fluoro-5-prop-2-ynylsulfonylbenzoic acid?
2-chloro-3-fluoro-5-prop-2-ynylsulfonylbenzoic acid has a molecular weight of 276.67 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-fluoro-5-prop-2-ynylsulfonylbenzoic acid is sourced from PubChem (CID 81461418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).