2-chloro-3-fluoro-5-(2-methylsulfonylethylsulfonyl)benzoic acid

C10H10ClFO6S2 — CID 81461959

IUPAC2-chloro-3-fluoro-5-(2-methylsulfonylethylsulfonyl)benzoic acid
SMILESCS(=O)(=O)CCS(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C10H10ClFO6S2/c1-19(15,16)2-3-20(17,18)6-4-7(10(13)14)9(11)8(12)5-6/h4-5H,2-3H2,1H3,(H,13,14)
InChIKeyMCMBKRBLBWNNCB-UHFFFAOYSA-N
MW344.77 g/mol
LogP1.00
Rot. Bonds5

About 2-chloro-3-fluoro-5-(2-methylsulfonylethylsulfonyl)benzoic acid

2-chloro-3-fluoro-5-(2-methylsulfonylethylsulfonyl)benzoic acid (PubChem CID 81461959) has the molecular formula C10H10ClFO6S2 and a molecular weight of 344.77 g/mol. Its IUPAC name is 2-chloro-3-fluoro-5-(2-methylsulfonylethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-3-fluoro-5-(2-methylsulfonylethylsulfonyl)benzoic acid
PubChem CID81461959
Molecular FormulaC10H10ClFO6S2
Molecular Weight344.77 g/mol
Exact Mass343.96
IUPAC Name2-chloro-3-fluoro-5-(2-methylsulfonylethylsulfonyl)benzoic acid
SMILESCS(=O)(=O)CCS(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C10H10ClFO6S2/c1-19(15,16)2-3-20(17,18)6-4-7(10(13)14)9(11)8(12)5-6/h4-5H,2-3H2,1H3,(H,13,14)
InChIKeyMCMBKRBLBWNNCB-UHFFFAOYSA-N
XLogP1.00
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.77
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-butylsulfonyl-2-chloro-3-fluorobenzoic acid
CID 81461497
2-chloro-3-fluoro-5-(2-methoxyethylsulfonyl)benzoic acid
CID 81460955
5-(3-amino-3-oxopropyl)sulfonyl-2-chloro-3-fluorobenzoic acid
CID 81461333
2-chloro-3-fluoro-5-(4-methoxybutylsulfonyl)benzoic acid
CID 104648189
2-chloro-3-fluoro-5-(2-methylbutylsulfonyl)benzoic acid
CID 81461807
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-prop-2-ynylsulfonylbenzoic acid
CID 81461418
5-(2-butoxyethylsulfonyl)-2-chloro-3-fluorobenzoic acid
CID 81451743
2-chloro-5-(cyclopropylmethylsulfonyl)-3-fluorobenzoic acid
CID 81461957
2-chloro-3-fluoro-5-(thiophen-2-ylmethylsulfonyl)benzoic acid
CID 81461883
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-(2-methylsulfonylethylsulfonyl)benzoic acid?
The IUPAC name of 2-chloro-3-fluoro-5-(2-methylsulfonylethylsulfonyl)benzoic acid (CID 81461959) is 2-chloro-3-fluoro-5-(2-methylsulfonylethylsulfonyl)benzoic acid.
What is the SMILES notation for 2-chloro-3-fluoro-5-(2-methylsulfonylethylsulfonyl)benzoic acid?
The canonical SMILES for 2-chloro-3-fluoro-5-(2-methylsulfonylethylsulfonyl)benzoic acid is CS(=O)(=O)CCS(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-3-fluoro-5-(2-methylsulfonylethylsulfonyl)benzoic acid?
The InChIKey is MCMBKRBLBWNNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFO6S2/c1-19(15,16)2-3-20(17,18)6-4-7(10(13)14)9(11)8(12)5-6/h4-5H,2-3H2,1H3,(H,13,14).
What are the key properties of 2-chloro-3-fluoro-5-(2-methylsulfonylethylsulfonyl)benzoic acid?
2-chloro-3-fluoro-5-(2-methylsulfonylethylsulfonyl)benzoic acid has a molecular weight of 344.77 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-fluoro-5-(2-methylsulfonylethylsulfonyl)benzoic acid is sourced from PubChem (CID 81461959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).