4-chlorobenzenesulfonic acid;4-ethyl-7-hydroxychromen-2-one

C17H15ClO6S — CID 88725948

IUPAC4-chlorobenzenesulfonic acid;4-ethyl-7-hydroxychromen-2-one
SMILESCCc1cc(=O)oc2cc(O)ccc12.O=S(=O)(O)c1ccc(Cl)cc1
InChIInChI=1S/C11H10O3.C6H5ClO3S/c1-2-7-5-11(13)14-10-6-8(12)3-4-9(7)10;7-5-1-3-6(4-2-5)11(8,9)10/h3-6,12H,2H2,1H3;1-4H,(H,8,9,10)
InChIKeyXQEDHMMTNSLWLV-UHFFFAOYSA-N
MW382.82 g/mol
LogP3.65
Rot. Bonds2

About 4-chlorobenzenesulfonic acid;4-ethyl-7-hydroxychromen-2-one

4-chlorobenzenesulfonic acid;4-ethyl-7-hydroxychromen-2-one (PubChem CID 88725948) has the molecular formula C17H15ClO6S and a molecular weight of 382.82 g/mol. Its IUPAC name is 4-chlorobenzenesulfonic acid;4-ethyl-7-hydroxychromen-2-one.

Molecular Properties

Compound Name4-chlorobenzenesulfonic acid;4-ethyl-7-hydroxychromen-2-one
PubChem CID88725948
Molecular FormulaC17H15ClO6S
Molecular Weight382.82 g/mol
Exact Mass382.03
IUPAC Name4-chlorobenzenesulfonic acid;4-ethyl-7-hydroxychromen-2-one
SMILESCCc1cc(=O)oc2cc(O)ccc12.O=S(=O)(O)c1ccc(Cl)cc1
InChIInChI=1S/C11H10O3.C6H5ClO3S/c1-2-7-5-11(13)14-10-6-8(12)3-4-9(7)10;7-5-1-3-6(4-2-5)11(8,9)10/h3-6,12H,2H2,1H3;1-4H,(H,8,9,10)
InChIKeyXQEDHMMTNSLWLV-UHFFFAOYSA-N
XLogP3.65
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.82
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chlorobenzenesulfonic acid;4-ethyl-7-hydroxychromen-2-one?
The IUPAC name of 4-chlorobenzenesulfonic acid;4-ethyl-7-hydroxychromen-2-one (CID 88725948) is 4-chlorobenzenesulfonic acid;4-ethyl-7-hydroxychromen-2-one.
What is the SMILES notation for 4-chlorobenzenesulfonic acid;4-ethyl-7-hydroxychromen-2-one?
The canonical SMILES for 4-chlorobenzenesulfonic acid;4-ethyl-7-hydroxychromen-2-one is CCc1cc(=O)oc2cc(O)ccc12.O=S(=O)(O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chlorobenzenesulfonic acid;4-ethyl-7-hydroxychromen-2-one?
The InChIKey is XQEDHMMTNSLWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3.C6H5ClO3S/c1-2-7-5-11(13)14-10-6-8(12)3-4-9(7)10;7-5-1-3-6(4-2-5)11(8,9)10/h3-6,12H,2H2,1H3;1-4H,(H,8,9,10).
What are the key properties of 4-chlorobenzenesulfonic acid;4-ethyl-7-hydroxychromen-2-one?
4-chlorobenzenesulfonic acid;4-ethyl-7-hydroxychromen-2-one has a molecular weight of 382.82 g/mol, XLogP of 3.65, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobenzenesulfonic acid;4-ethyl-7-hydroxychromen-2-one is sourced from PubChem (CID 88725948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).