7-[6-(3-hydroxyphenyl)sulfanylhexoxy]chromen-2-one

C21H22O4S — CID 164617610

IUPAC7-[6-(3-hydroxyphenyl)sulfanylhexoxy]chromen-2-one
SMILESO=c1ccc2ccc(OCCCCCCSc3cccc(O)c3)cc2o1
InChIInChI=1S/C21H22O4S/c22-17-6-5-7-19(14-17)26-13-4-2-1-3-12-24-18-10-8-16-9-11-21(23)25-20(16)15-18/h5-11,14-15,22H,1-4,12-13H2
InChIKeySGEJPWRDIRLSRY-UHFFFAOYSA-N
MW370.47 g/mol
LogP5.23
Rot. Bonds9

About 7-[6-(3-hydroxyphenyl)sulfanylhexoxy]chromen-2-one

7-[6-(3-hydroxyphenyl)sulfanylhexoxy]chromen-2-one (PubChem CID 164617610) has the molecular formula C21H22O4S and a molecular weight of 370.47 g/mol. Its IUPAC name is 7-[6-(3-hydroxyphenyl)sulfanylhexoxy]chromen-2-one.

Molecular Properties

Compound Name7-[6-(3-hydroxyphenyl)sulfanylhexoxy]chromen-2-one
PubChem CID164617610
Molecular FormulaC21H22O4S
Molecular Weight370.47 g/mol
Exact Mass370.12
IUPAC Name7-[6-(3-hydroxyphenyl)sulfanylhexoxy]chromen-2-one
SMILESO=c1ccc2ccc(OCCCCCCSc3cccc(O)c3)cc2o1
InChIInChI=1S/C21H22O4S/c22-17-6-5-7-19(14-17)26-13-4-2-1-3-12-24-18-10-8-16-9-11-21(23)25-20(16)15-18/h5-11,14-15,22H,1-4,12-13H2
InChIKeySGEJPWRDIRLSRY-UHFFFAOYSA-N
XLogP5.23
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.47
LogP ≤ 55.23
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 7-[6-(3-hydroxyphenyl)sulfanylhexoxy]chromen-2-one?
The IUPAC name of 7-[6-(3-hydroxyphenyl)sulfanylhexoxy]chromen-2-one (CID 164617610) is 7-[6-(3-hydroxyphenyl)sulfanylhexoxy]chromen-2-one.
What is the SMILES notation for 7-[6-(3-hydroxyphenyl)sulfanylhexoxy]chromen-2-one?
The canonical SMILES for 7-[6-(3-hydroxyphenyl)sulfanylhexoxy]chromen-2-one is O=c1ccc2ccc(OCCCCCCSc3cccc(O)c3)cc2o1.
What is the InChIKey of 7-[6-(3-hydroxyphenyl)sulfanylhexoxy]chromen-2-one?
The InChIKey is SGEJPWRDIRLSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4S/c22-17-6-5-7-19(14-17)26-13-4-2-1-3-12-24-18-10-8-16-9-11-21(23)25-20(16)15-18/h5-11,14-15,22H,1-4,12-13H2.
What are the key properties of 7-[6-(3-hydroxyphenyl)sulfanylhexoxy]chromen-2-one?
7-[6-(3-hydroxyphenyl)sulfanylhexoxy]chromen-2-one has a molecular weight of 370.47 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-(3-hydroxyphenyl)sulfanylhexoxy]chromen-2-one is sourced from PubChem (CID 164617610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).