4-chloro-5-fluorosulfonyl-2-trimethylsilyloxybenzoic acid

C10H12ClFO5SSi — CID 167730264

IUPAC4-chloro-5-fluorosulfonyl-2-trimethylsilyloxybenzoic acid
SMILESC[Si](C)(C)Oc1cc(Cl)c(S(=O)(=O)F)cc1C(=O)O
InChIInChI=1S/C10H12ClFO5SSi/c1-19(2,3)17-8-5-7(11)9(18(12,15)16)4-6(8)10(13)14/h4-5H,1-3H3,(H,13,14)
InChIKeyJAEUNOSELSVSQW-UHFFFAOYSA-N
MW326.81 g/mol
LogP2.91
Rot. Bonds4

About 4-chloro-5-fluorosulfonyl-2-trimethylsilyloxybenzoic acid

4-chloro-5-fluorosulfonyl-2-trimethylsilyloxybenzoic acid (PubChem CID 167730264) has the molecular formula C10H12ClFO5SSi and a molecular weight of 326.81 g/mol. Its IUPAC name is 4-chloro-5-fluorosulfonyl-2-trimethylsilyloxybenzoic acid.

Molecular Properties

Compound Name4-chloro-5-fluorosulfonyl-2-trimethylsilyloxybenzoic acid
PubChem CID167730264
Molecular FormulaC10H12ClFO5SSi
Molecular Weight326.81 g/mol
Exact Mass325.98
IUPAC Name4-chloro-5-fluorosulfonyl-2-trimethylsilyloxybenzoic acid
SMILESC[Si](C)(C)Oc1cc(Cl)c(S(=O)(=O)F)cc1C(=O)O
InChIInChI=1S/C10H12ClFO5SSi/c1-19(2,3)17-8-5-7(11)9(18(12,15)16)4-6(8)10(13)14/h4-5H,1-3H3,(H,13,14)
InChIKeyJAEUNOSELSVSQW-UHFFFAOYSA-N
XLogP2.91
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluorosulfonyl-2-trimethylsilyloxybenzoic acid?
The IUPAC name of 4-chloro-5-fluorosulfonyl-2-trimethylsilyloxybenzoic acid (CID 167730264) is 4-chloro-5-fluorosulfonyl-2-trimethylsilyloxybenzoic acid.
What is the SMILES notation for 4-chloro-5-fluorosulfonyl-2-trimethylsilyloxybenzoic acid?
The canonical SMILES for 4-chloro-5-fluorosulfonyl-2-trimethylsilyloxybenzoic acid is C[Si](C)(C)Oc1cc(Cl)c(S(=O)(=O)F)cc1C(=O)O.
What is the InChIKey of 4-chloro-5-fluorosulfonyl-2-trimethylsilyloxybenzoic acid?
The InChIKey is JAEUNOSELSVSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClFO5SSi/c1-19(2,3)17-8-5-7(11)9(18(12,15)16)4-6(8)10(13)14/h4-5H,1-3H3,(H,13,14).
What are the key properties of 4-chloro-5-fluorosulfonyl-2-trimethylsilyloxybenzoic acid?
4-chloro-5-fluorosulfonyl-2-trimethylsilyloxybenzoic acid has a molecular weight of 326.81 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluorosulfonyl-2-trimethylsilyloxybenzoic acid is sourced from PubChem (CID 167730264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).