3-(2-phenylphenyl)sulfonyl-3,4-dihydrochromen-2-one

C21H16O4S — CID 175550631

IUPAC3-(2-phenylphenyl)sulfonyl-3,4-dihydrochromen-2-one
SMILESO=C1Oc2ccccc2CC1S(=O)(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C21H16O4S/c22-21-20(14-16-10-4-6-12-18(16)25-21)26(23,24)19-13-7-5-11-17(19)15-8-2-1-3-9-15/h1-13,20H,14H2
InChIKeyLLZVNIPTRZGNDL-UHFFFAOYSA-N
MW364.42 g/mol
LogP3.66
Rot. Bonds3

About 3-(2-phenylphenyl)sulfonyl-3,4-dihydrochromen-2-one

3-(2-phenylphenyl)sulfonyl-3,4-dihydrochromen-2-one (PubChem CID 175550631) has the molecular formula C21H16O4S and a molecular weight of 364.42 g/mol. Its IUPAC name is 3-(2-phenylphenyl)sulfonyl-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name3-(2-phenylphenyl)sulfonyl-3,4-dihydrochromen-2-one
PubChem CID175550631
Molecular FormulaC21H16O4S
Molecular Weight364.42 g/mol
Exact Mass364.08
IUPAC Name3-(2-phenylphenyl)sulfonyl-3,4-dihydrochromen-2-one
SMILESO=C1Oc2ccccc2CC1S(=O)(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C21H16O4S/c22-21-20(14-16-10-4-6-12-18(16)25-21)26(23,24)19-13-7-5-11-17(19)15-8-2-1-3-9-15/h1-13,20H,14H2
InChIKeyLLZVNIPTRZGNDL-UHFFFAOYSA-N
XLogP3.66
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylphenyl)sulfonyl-3,4-dihydrochromen-2-one?
The IUPAC name of 3-(2-phenylphenyl)sulfonyl-3,4-dihydrochromen-2-one (CID 175550631) is 3-(2-phenylphenyl)sulfonyl-3,4-dihydrochromen-2-one.
What is the SMILES notation for 3-(2-phenylphenyl)sulfonyl-3,4-dihydrochromen-2-one?
The canonical SMILES for 3-(2-phenylphenyl)sulfonyl-3,4-dihydrochromen-2-one is O=C1Oc2ccccc2CC1S(=O)(=O)c1ccccc1-c1ccccc1.
What is the InChIKey of 3-(2-phenylphenyl)sulfonyl-3,4-dihydrochromen-2-one?
The InChIKey is LLZVNIPTRZGNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O4S/c22-21-20(14-16-10-4-6-12-18(16)25-21)26(23,24)19-13-7-5-11-17(19)15-8-2-1-3-9-15/h1-13,20H,14H2.
What are the key properties of 3-(2-phenylphenyl)sulfonyl-3,4-dihydrochromen-2-one?
3-(2-phenylphenyl)sulfonyl-3,4-dihydrochromen-2-one has a molecular weight of 364.42 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylphenyl)sulfonyl-3,4-dihydrochromen-2-one is sourced from PubChem (CID 175550631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).