2-chloro-4-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropylsulfinyl)benzoic acid

C11H8ClF5O5S2 — CID 176825730

IUPAC2-chloro-4-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropylsulfinyl)benzoic acid
SMILESCS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1S(=O)CC(F)(F)C(F)(F)F
InChIInChI=1S/C11H8ClF5O5S2/c1-24(21,22)6-3-2-5(9(18)19)7(12)8(6)23(20)4-10(13,14)11(15,16)17/h2-3H,4H2,1H3,(H,18,19)
InChIKeyVMNSEPWCMRPFMQ-UHFFFAOYSA-N
MW414.76 g/mol
LogP2.75
Rot. Bonds5

About 2-chloro-4-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropylsulfinyl)benzoic acid

2-chloro-4-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropylsulfinyl)benzoic acid (PubChem CID 176825730) has the molecular formula C11H8ClF5O5S2 and a molecular weight of 414.76 g/mol. Its IUPAC name is 2-chloro-4-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropylsulfinyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropylsulfinyl)benzoic acid
PubChem CID176825730
Molecular FormulaC11H8ClF5O5S2
Molecular Weight414.76 g/mol
Exact Mass413.94
IUPAC Name2-chloro-4-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropylsulfinyl)benzoic acid
SMILESCS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1S(=O)CC(F)(F)C(F)(F)F
InChIInChI=1S/C11H8ClF5O5S2/c1-24(21,22)6-3-2-5(9(18)19)7(12)8(6)23(20)4-10(13,14)11(15,16)17/h2-3H,4H2,1H3,(H,18,19)
InChIKeyVMNSEPWCMRPFMQ-UHFFFAOYSA-N
XLogP2.75
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.76
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethylsulfinyl)benzoic acid
CID 170946093
3-ethylsulfinyl-2-methyl-4-methylsulfonylbenzoic acid
CID 67980695
2-chloro-3-hydroxy-4-methylsulfonylbenzoic acid
CID 11172758
2-chloro-4-ethylsulfonyl-3-methylbenzoic acid
CID 86213592
3-butan-2-ylsulfonyl-2-chloro-4-methylsulfonylbenzoic acid
CID 176825748
2-chloro-4-methylsulfonyl-3-(2-phenylethenyl)benzoic acid
CID 54434229
2-chloro-3-(dimethoxymethyl)-4-methylsulfonylbenzoic acid
CID 18974775
2-methylsulfonyl-5-(trifluoromethyl)benzoic acid
CID 26598188
2,4-dichloro-3-(trifluoromethyl)benzoic acid
CID 11680461
4-[chloro(difluoro)methyl]-3-[(S)-ethylsulfinyl]-2-methylbenzoic acid
CID 125497078
3-[(S)-ethylsulfinyl]-2-methyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 125496893
2-(bromomethyl)-3-fluoro-4-methylsulfonylbenzoic acid
CID 141123803

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropylsulfinyl)benzoic acid?
The IUPAC name of 2-chloro-4-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropylsulfinyl)benzoic acid (CID 176825730) is 2-chloro-4-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropylsulfinyl)benzoic acid.
What is the SMILES notation for 2-chloro-4-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropylsulfinyl)benzoic acid?
The canonical SMILES for 2-chloro-4-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropylsulfinyl)benzoic acid is CS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1S(=O)CC(F)(F)C(F)(F)F.
What is the InChIKey of 2-chloro-4-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropylsulfinyl)benzoic acid?
The InChIKey is VMNSEPWCMRPFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF5O5S2/c1-24(21,22)6-3-2-5(9(18)19)7(12)8(6)23(20)4-10(13,14)11(15,16)17/h2-3H,4H2,1H3,(H,18,19).
What are the key properties of 2-chloro-4-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropylsulfinyl)benzoic acid?
2-chloro-4-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropylsulfinyl)benzoic acid has a molecular weight of 414.76 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropylsulfinyl)benzoic acid is sourced from PubChem (CID 176825730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).