2-(hydroxymethyl)-1,1-dioxo-3-phenylthiochromen-4-one

C16H12O4S — CID 58130369

IUPAC2-(hydroxymethyl)-1,1-dioxo-3-phenylthiochromen-4-one
SMILESO=C1C(c2ccccc2)=C(CO)S(=O)(=O)c2ccccc21
InChIInChI=1S/C16H12O4S/c17-10-14-15(11-6-2-1-3-7-11)16(18)12-8-4-5-9-13(12)21(14,19)20/h1-9,17H,10H2
InChIKeyCCXAIHHTSJOYND-UHFFFAOYSA-N
MW300.33 g/mol
LogP2.06
Rot. Bonds2

About 2-(hydroxymethyl)-1,1-dioxo-3-phenylthiochromen-4-one

2-(hydroxymethyl)-1,1-dioxo-3-phenylthiochromen-4-one (PubChem CID 58130369) has the molecular formula C16H12O4S and a molecular weight of 300.33 g/mol. Its IUPAC name is 2-(hydroxymethyl)-1,1-dioxo-3-phenylthiochromen-4-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-1,1-dioxo-3-phenylthiochromen-4-one
PubChem CID58130369
Molecular FormulaC16H12O4S
Molecular Weight300.33 g/mol
Exact Mass300.05
IUPAC Name2-(hydroxymethyl)-1,1-dioxo-3-phenylthiochromen-4-one
SMILESO=C1C(c2ccccc2)=C(CO)S(=O)(=O)c2ccccc21
InChIInChI=1S/C16H12O4S/c17-10-14-15(11-6-2-1-3-7-11)16(18)12-8-4-5-9-13(12)21(14,19)20/h1-9,17H,10H2
InChIKeyCCXAIHHTSJOYND-UHFFFAOYSA-N
XLogP2.06
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-1,1-dioxo-3-phenylthiochromen-4-one?
The IUPAC name of 2-(hydroxymethyl)-1,1-dioxo-3-phenylthiochromen-4-one (CID 58130369) is 2-(hydroxymethyl)-1,1-dioxo-3-phenylthiochromen-4-one.
What is the SMILES notation for 2-(hydroxymethyl)-1,1-dioxo-3-phenylthiochromen-4-one?
The canonical SMILES for 2-(hydroxymethyl)-1,1-dioxo-3-phenylthiochromen-4-one is O=C1C(c2ccccc2)=C(CO)S(=O)(=O)c2ccccc21.
What is the InChIKey of 2-(hydroxymethyl)-1,1-dioxo-3-phenylthiochromen-4-one?
The InChIKey is CCXAIHHTSJOYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4S/c17-10-14-15(11-6-2-1-3-7-11)16(18)12-8-4-5-9-13(12)21(14,19)20/h1-9,17H,10H2.
What are the key properties of 2-(hydroxymethyl)-1,1-dioxo-3-phenylthiochromen-4-one?
2-(hydroxymethyl)-1,1-dioxo-3-phenylthiochromen-4-one has a molecular weight of 300.33 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-1,1-dioxo-3-phenylthiochromen-4-one is sourced from PubChem (CID 58130369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).