3-(4-chlorophenyl)sulfonyl-6-hexyl-7-hydroxychromen-2-one

C21H21ClO5S — CID 15944754

IUPAC3-(4-chlorophenyl)sulfonyl-6-hexyl-7-hydroxychromen-2-one
SMILESCCCCCCc1cc2cc(S(=O)(=O)c3ccc(Cl)cc3)c(=O)oc2cc1O
InChIInChI=1S/C21H21ClO5S/c1-2-3-4-5-6-14-11-15-12-20(21(24)27-19(15)13-18(14)23)28(25,26)17-9-7-16(22)8-10-17/h7-13,23H,2-6H2,1H3
InChIKeyUEPOZDIDRCLCQP-UHFFFAOYSA-N
MW420.91 g/mol
LogP5.11
Rot. Bonds7

About 3-(4-chlorophenyl)sulfonyl-6-hexyl-7-hydroxychromen-2-one

3-(4-chlorophenyl)sulfonyl-6-hexyl-7-hydroxychromen-2-one (PubChem CID 15944754) has the molecular formula C21H21ClO5S and a molecular weight of 420.91 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfonyl-6-hexyl-7-hydroxychromen-2-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfonyl-6-hexyl-7-hydroxychromen-2-one
PubChem CID15944754
Molecular FormulaC21H21ClO5S
Molecular Weight420.91 g/mol
Exact Mass420.08
IUPAC Name3-(4-chlorophenyl)sulfonyl-6-hexyl-7-hydroxychromen-2-one
SMILESCCCCCCc1cc2cc(S(=O)(=O)c3ccc(Cl)cc3)c(=O)oc2cc1O
InChIInChI=1S/C21H21ClO5S/c1-2-3-4-5-6-14-11-15-12-20(21(24)27-19(15)13-18(14)23)28(25,26)17-9-7-16(22)8-10-17/h7-13,23H,2-6H2,1H3
InChIKeyUEPOZDIDRCLCQP-UHFFFAOYSA-N
XLogP5.11
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.91
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfonyl-6-hexyl-7-hydroxychromen-2-one?
The IUPAC name of 3-(4-chlorophenyl)sulfonyl-6-hexyl-7-hydroxychromen-2-one (CID 15944754) is 3-(4-chlorophenyl)sulfonyl-6-hexyl-7-hydroxychromen-2-one.
What is the SMILES notation for 3-(4-chlorophenyl)sulfonyl-6-hexyl-7-hydroxychromen-2-one?
The canonical SMILES for 3-(4-chlorophenyl)sulfonyl-6-hexyl-7-hydroxychromen-2-one is CCCCCCc1cc2cc(S(=O)(=O)c3ccc(Cl)cc3)c(=O)oc2cc1O.
What is the InChIKey of 3-(4-chlorophenyl)sulfonyl-6-hexyl-7-hydroxychromen-2-one?
The InChIKey is UEPOZDIDRCLCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClO5S/c1-2-3-4-5-6-14-11-15-12-20(21(24)27-19(15)13-18(14)23)28(25,26)17-9-7-16(22)8-10-17/h7-13,23H,2-6H2,1H3.
What are the key properties of 3-(4-chlorophenyl)sulfonyl-6-hexyl-7-hydroxychromen-2-one?
3-(4-chlorophenyl)sulfonyl-6-hexyl-7-hydroxychromen-2-one has a molecular weight of 420.91 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfonyl-6-hexyl-7-hydroxychromen-2-one is sourced from PubChem (CID 15944754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).