3-chloro-4-(1,1-dioxothietan-3-yl)oxybenzoic acid

C10H9ClO5S — CID 117443314

IUPAC3-chloro-4-(1,1-dioxothietan-3-yl)oxybenzoic acid
SMILESO=C(O)c1ccc(OC2CS(=O)(=O)C2)c(Cl)c1
InChIInChI=1S/C10H9ClO5S/c11-8-3-6(10(12)13)1-2-9(8)16-7-4-17(14,15)5-7/h1-3,7H,4-5H2,(H,12,13)
InChIKeyZYKLMVGIKYRZRA-UHFFFAOYSA-N
MW276.70 g/mol
LogP1.21
Rot. Bonds3

About 3-chloro-4-(1,1-dioxothietan-3-yl)oxybenzoic acid

3-chloro-4-(1,1-dioxothietan-3-yl)oxybenzoic acid (PubChem CID 117443314) has the molecular formula C10H9ClO5S and a molecular weight of 276.70 g/mol. Its IUPAC name is 3-chloro-4-(1,1-dioxothietan-3-yl)oxybenzoic acid.

Molecular Properties

Compound Name3-chloro-4-(1,1-dioxothietan-3-yl)oxybenzoic acid
PubChem CID117443314
Molecular FormulaC10H9ClO5S
Molecular Weight276.70 g/mol
Exact Mass275.99
IUPAC Name3-chloro-4-(1,1-dioxothietan-3-yl)oxybenzoic acid
SMILESO=C(O)c1ccc(OC2CS(=O)(=O)C2)c(Cl)c1
InChIInChI=1S/C10H9ClO5S/c11-8-3-6(10(12)13)1-2-9(8)16-7-4-17(14,15)5-7/h1-3,7H,4-5H2,(H,12,13)
InChIKeyZYKLMVGIKYRZRA-UHFFFAOYSA-N
XLogP1.21
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.70
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,1-dioxothietan-3-yl)oxy-4-methoxybenzoic acid
CID 117433322
3-chloro-4-(1-methylpyrrolidin-3-yl)oxybenzoic acid
CID 115005380
3-chloro-4-cyclopropyloxybenzoic acid;ethyl 3-chloro-4-cyclopropyloxybenzoate
CID 161018051
1-[3-chloro-4-(1,1-dioxothietan-3-yl)oxyphenyl]ethanol
CID 117443398
2-[3-chloro-4-(1,1-dioxothietan-3-yl)oxyphenyl]propan-2-amine
CID 117468044
4-(1,1-dioxothiolan-3-yl)oxy-3-(trifluoromethyl)benzoic acid
CID 63320702
4-(1,1-dioxothiolan-3-yl)oxy-3-methoxybenzoic acid
CID 54914913
3-(1,1-dioxothiolan-3-yl)oxy-4-methoxybenzoic acid
CID 54914559
3-chloro-4-(3,3,5-trimethylcyclohexyl)oxybenzoic acid
CID 63514188
2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-oxoacetic acid
CID 117456013
1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanone
CID 117428990
3-chloro-4-propan-2-yloxybenzoic acid
CID 22597728

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(1,1-dioxothietan-3-yl)oxybenzoic acid?
The IUPAC name of 3-chloro-4-(1,1-dioxothietan-3-yl)oxybenzoic acid (CID 117443314) is 3-chloro-4-(1,1-dioxothietan-3-yl)oxybenzoic acid.
What is the SMILES notation for 3-chloro-4-(1,1-dioxothietan-3-yl)oxybenzoic acid?
The canonical SMILES for 3-chloro-4-(1,1-dioxothietan-3-yl)oxybenzoic acid is O=C(O)c1ccc(OC2CS(=O)(=O)C2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(1,1-dioxothietan-3-yl)oxybenzoic acid?
The InChIKey is ZYKLMVGIKYRZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO5S/c11-8-3-6(10(12)13)1-2-9(8)16-7-4-17(14,15)5-7/h1-3,7H,4-5H2,(H,12,13).
What are the key properties of 3-chloro-4-(1,1-dioxothietan-3-yl)oxybenzoic acid?
3-chloro-4-(1,1-dioxothietan-3-yl)oxybenzoic acid has a molecular weight of 276.70 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(1,1-dioxothietan-3-yl)oxybenzoic acid is sourced from PubChem (CID 117443314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).