(1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl carbonochloridate

C17H11ClO5S — CID 24873825

IUPAC(1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl carbonochloridate
SMILESO=C(Cl)OCC1=C(c2ccccc2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H11ClO5S/c18-17(20)23-10-14-15(11-6-2-1-3-7-11)16(19)12-8-4-5-9-13(12)24(14,21)22/h1-9H,10H2
InChIKeyJVTOEKRJWROLLT-UHFFFAOYSA-N
MW362.79 g/mol
LogP3.44
Rot. Bonds3

About (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl carbonochloridate

(1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl carbonochloridate (PubChem CID 24873825) has the molecular formula C17H11ClO5S and a molecular weight of 362.79 g/mol. Its IUPAC name is (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl carbonochloridate.

Molecular Properties

Compound Name(1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl carbonochloridate
PubChem CID24873825
Molecular FormulaC17H11ClO5S
Molecular Weight362.79 g/mol
Exact Mass362.00
IUPAC Name(1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl carbonochloridate
SMILESO=C(Cl)OCC1=C(c2ccccc2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H11ClO5S/c18-17(20)23-10-14-15(11-6-2-1-3-7-11)16(19)12-8-4-5-9-13(12)24(14,21)22/h1-9H,10H2
InChIKeyJVTOEKRJWROLLT-UHFFFAOYSA-N
XLogP3.44
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.79
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl carbonochloridate?
The IUPAC name of (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl carbonochloridate (CID 24873825) is (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl carbonochloridate.
What is the SMILES notation for (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl carbonochloridate?
The canonical SMILES for (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl carbonochloridate is O=C(Cl)OCC1=C(c2ccccc2)C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl carbonochloridate?
The InChIKey is JVTOEKRJWROLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClO5S/c18-17(20)23-10-14-15(11-6-2-1-3-7-11)16(19)12-8-4-5-9-13(12)24(14,21)22/h1-9H,10H2.
What are the key properties of (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl carbonochloridate?
(1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl carbonochloridate has a molecular weight of 362.79 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl carbonochloridate is sourced from PubChem (CID 24873825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).