3-chlorosulfonyl-4-phenoxybenzoic acid

C13H9ClO5S — CID 125468626

IUPAC3-chlorosulfonyl-4-phenoxybenzoic acid
SMILESO=C(O)c1ccc(Oc2ccccc2)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H9ClO5S/c14-20(17,18)12-8-9(13(15)16)6-7-11(12)19-10-4-2-1-3-5-10/h1-8H,(H,15,16)
InChIKeyUNYYFRHWQBVVTC-UHFFFAOYSA-N
MW312.73 g/mol
LogP3.10
Rot. Bonds4

About 3-chlorosulfonyl-4-phenoxybenzoic acid

3-chlorosulfonyl-4-phenoxybenzoic acid (PubChem CID 125468626) has the molecular formula C13H9ClO5S and a molecular weight of 312.73 g/mol. Its IUPAC name is 3-chlorosulfonyl-4-phenoxybenzoic acid.

Molecular Properties

Compound Name3-chlorosulfonyl-4-phenoxybenzoic acid
PubChem CID125468626
Molecular FormulaC13H9ClO5S
Molecular Weight312.73 g/mol
Exact Mass311.99
IUPAC Name3-chlorosulfonyl-4-phenoxybenzoic acid
SMILESO=C(O)c1ccc(Oc2ccccc2)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H9ClO5S/c14-20(17,18)12-8-9(13(15)16)6-7-11(12)19-10-4-2-1-3-5-10/h1-8H,(H,15,16)
InChIKeyUNYYFRHWQBVVTC-UHFFFAOYSA-N
XLogP3.10
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.73
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chlorosulfonyl-4-phenoxybenzoic acid?
The IUPAC name of 3-chlorosulfonyl-4-phenoxybenzoic acid (CID 125468626) is 3-chlorosulfonyl-4-phenoxybenzoic acid.
What is the SMILES notation for 3-chlorosulfonyl-4-phenoxybenzoic acid?
The canonical SMILES for 3-chlorosulfonyl-4-phenoxybenzoic acid is O=C(O)c1ccc(Oc2ccccc2)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-chlorosulfonyl-4-phenoxybenzoic acid?
The InChIKey is UNYYFRHWQBVVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClO5S/c14-20(17,18)12-8-9(13(15)16)6-7-11(12)19-10-4-2-1-3-5-10/h1-8H,(H,15,16).
What are the key properties of 3-chlorosulfonyl-4-phenoxybenzoic acid?
3-chlorosulfonyl-4-phenoxybenzoic acid has a molecular weight of 312.73 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorosulfonyl-4-phenoxybenzoic acid is sourced from PubChem (CID 125468626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).