3-chlorosulfonyl-4-(3,3,3-trifluoropropoxy)benzoic acid

C10H8ClF3O5S — CID 64553954

IUPAC3-chlorosulfonyl-4-(3,3,3-trifluoropropoxy)benzoic acid
SMILESO=C(O)c1ccc(OCCC(F)(F)F)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C10H8ClF3O5S/c11-20(17,18)8-5-6(9(15)16)1-2-7(8)19-4-3-10(12,13)14/h1-2,5H,3-4H2,(H,15,16)
InChIKeyKRYJWIVXXHZBIT-UHFFFAOYSA-N
MW332.68 g/mol
LogP2.64
Rot. Bonds5

About 3-chlorosulfonyl-4-(3,3,3-trifluoropropoxy)benzoic acid

3-chlorosulfonyl-4-(3,3,3-trifluoropropoxy)benzoic acid (PubChem CID 64553954) has the molecular formula C10H8ClF3O5S and a molecular weight of 332.68 g/mol. Its IUPAC name is 3-chlorosulfonyl-4-(3,3,3-trifluoropropoxy)benzoic acid.

Molecular Properties

Compound Name3-chlorosulfonyl-4-(3,3,3-trifluoropropoxy)benzoic acid
PubChem CID64553954
Molecular FormulaC10H8ClF3O5S
Molecular Weight332.68 g/mol
Exact Mass331.97
IUPAC Name3-chlorosulfonyl-4-(3,3,3-trifluoropropoxy)benzoic acid
SMILESO=C(O)c1ccc(OCCC(F)(F)F)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C10H8ClF3O5S/c11-20(17,18)8-5-6(9(15)16)1-2-7(8)19-4-3-10(12,13)14/h1-2,5H,3-4H2,(H,15,16)
InChIKeyKRYJWIVXXHZBIT-UHFFFAOYSA-N
XLogP2.64
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.68
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chlorosulfonyl-4-(2-methoxyethoxy)benzoic acid
CID 43145264
3-chlorosulfonyl-4-(3-methylbut-3-enoxy)benzoic acid
CID 114471834
3-chlorosulfonyl-4-heptoxybenzoic acid
CID 43327834
3-bromo-4-(3,3,3-trifluoropropoxy)benzoic acid
CID 62034237
4-[(E)-3-chloroprop-2-enoxy]-3-chlorosulfonylbenzoic acid
CID 82909826
5-fluoro-2-(4,4,4-trifluorobutoxy)benzenesulfonyl chloride
CID 113326287
3-chlorosulfonyl-4-(cyclobutylmethoxy)benzoic acid
CID 65458945
4-(3-amino-2-methyl-3-oxopropoxy)-3-chlorosulfonylbenzoic acid
CID 82910320
3-chlorosulfonyl-4-propan-2-yloxybenzoic acid
CID 43145265
3-chlorosulfonyl-4-phenoxybenzoic acid
CID 125468626
3-chlorosulfonyl-4-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid
CID 82913683
5-chloro-2-(3,3,3-trifluoropropoxy)benzenesulfonamide
CID 64567349

Frequently Asked Questions

What is the IUPAC name of 3-chlorosulfonyl-4-(3,3,3-trifluoropropoxy)benzoic acid?
The IUPAC name of 3-chlorosulfonyl-4-(3,3,3-trifluoropropoxy)benzoic acid (CID 64553954) is 3-chlorosulfonyl-4-(3,3,3-trifluoropropoxy)benzoic acid.
What is the SMILES notation for 3-chlorosulfonyl-4-(3,3,3-trifluoropropoxy)benzoic acid?
The canonical SMILES for 3-chlorosulfonyl-4-(3,3,3-trifluoropropoxy)benzoic acid is O=C(O)c1ccc(OCCC(F)(F)F)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-chlorosulfonyl-4-(3,3,3-trifluoropropoxy)benzoic acid?
The InChIKey is KRYJWIVXXHZBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3O5S/c11-20(17,18)8-5-6(9(15)16)1-2-7(8)19-4-3-10(12,13)14/h1-2,5H,3-4H2,(H,15,16).
What are the key properties of 3-chlorosulfonyl-4-(3,3,3-trifluoropropoxy)benzoic acid?
3-chlorosulfonyl-4-(3,3,3-trifluoropropoxy)benzoic acid has a molecular weight of 332.68 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorosulfonyl-4-(3,3,3-trifluoropropoxy)benzoic acid is sourced from PubChem (CID 64553954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).