[(Z)-1-[7-(hydroxymethyl)-2-oxo-4-phenylchromen-3-yl]ethylideneamino] propane-1-sulfonate

C21H21NO6S — CID 134166106

IUPAC[(Z)-1-[7-(hydroxymethyl)-2-oxo-4-phenylchromen-3-yl]ethylideneamino] propane-1-sulfonate
SMILESCCCS(=O)(=O)O/N=C(/C)c1c(-c2ccccc2)c2ccc(CO)cc2oc1=O
InChIInChI=1S/C21H21NO6S/c1-3-11-29(25,26)28-22-14(2)19-20(16-7-5-4-6-8-16)17-10-9-15(13-23)12-18(17)27-21(19)24/h4-10,12,23H,3,11,13H2,1-2H3/b22-14-
InChIKeyOHHLCBPEYIWJLT-HMAPJEAMSA-N
MW415.47 g/mol
LogP3.43
Rot. Bonds7

About [(Z)-1-[7-(hydroxymethyl)-2-oxo-4-phenylchromen-3-yl]ethylideneamino] propane-1-sulfonate

[(Z)-1-[7-(hydroxymethyl)-2-oxo-4-phenylchromen-3-yl]ethylideneamino] propane-1-sulfonate (PubChem CID 134166106) has the molecular formula C21H21NO6S and a molecular weight of 415.47 g/mol. Its IUPAC name is [(Z)-1-[7-(hydroxymethyl)-2-oxo-4-phenylchromen-3-yl]ethylideneamino] propane-1-sulfonate.

Molecular Properties

Compound Name[(Z)-1-[7-(hydroxymethyl)-2-oxo-4-phenylchromen-3-yl]ethylideneamino] propane-1-sulfonate
PubChem CID134166106
Molecular FormulaC21H21NO6S
Molecular Weight415.47 g/mol
Exact Mass415.11
IUPAC Name[(Z)-1-[7-(hydroxymethyl)-2-oxo-4-phenylchromen-3-yl]ethylideneamino] propane-1-sulfonate
SMILESCCCS(=O)(=O)O/N=C(/C)c1c(-c2ccccc2)c2ccc(CO)cc2oc1=O
InChIInChI=1S/C21H21NO6S/c1-3-11-29(25,26)28-22-14(2)19-20(16-7-5-4-6-8-16)17-10-9-15(13-23)12-18(17)27-21(19)24/h4-10,12,23H,3,11,13H2,1-2H3/b22-14-
InChIKeyOHHLCBPEYIWJLT-HMAPJEAMSA-N
XLogP3.43
TPSA106.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[7-(hydroxymethyl)-2-oxo-4-phenylchromen-3-yl]ethylideneamino] propane-1-sulfonate?
The IUPAC name of [(Z)-1-[7-(hydroxymethyl)-2-oxo-4-phenylchromen-3-yl]ethylideneamino] propane-1-sulfonate (CID 134166106) is [(Z)-1-[7-(hydroxymethyl)-2-oxo-4-phenylchromen-3-yl]ethylideneamino] propane-1-sulfonate.
What is the SMILES notation for [(Z)-1-[7-(hydroxymethyl)-2-oxo-4-phenylchromen-3-yl]ethylideneamino] propane-1-sulfonate?
The canonical SMILES for [(Z)-1-[7-(hydroxymethyl)-2-oxo-4-phenylchromen-3-yl]ethylideneamino] propane-1-sulfonate is CCCS(=O)(=O)O/N=C(/C)c1c(-c2ccccc2)c2ccc(CO)cc2oc1=O.
What is the InChIKey of [(Z)-1-[7-(hydroxymethyl)-2-oxo-4-phenylchromen-3-yl]ethylideneamino] propane-1-sulfonate?
The InChIKey is OHHLCBPEYIWJLT-HMAPJEAMSA-N. The full InChI is InChI=1S/C21H21NO6S/c1-3-11-29(25,26)28-22-14(2)19-20(16-7-5-4-6-8-16)17-10-9-15(13-23)12-18(17)27-21(19)24/h4-10,12,23H,3,11,13H2,1-2H3/b22-14-.
What are the key properties of [(Z)-1-[7-(hydroxymethyl)-2-oxo-4-phenylchromen-3-yl]ethylideneamino] propane-1-sulfonate?
[(Z)-1-[7-(hydroxymethyl)-2-oxo-4-phenylchromen-3-yl]ethylideneamino] propane-1-sulfonate has a molecular weight of 415.47 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-[7-(hydroxymethyl)-2-oxo-4-phenylchromen-3-yl]ethylideneamino] propane-1-sulfonate is sourced from PubChem (CID 134166106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).