(7-chloro-4-hydroxy-2-oxochromen-3-yl)-methyl-(2-oxo-2-propan-2-yloxyethyl)sulfanium

C15H16ClO5S+ — CID 139713408

IUPAC(7-chloro-4-hydroxy-2-oxochromen-3-yl)-methyl-(2-oxo-2-propan-2-yloxyethyl)sulfanium
SMILESCC(C)OC(=O)C[S+](C)c1c(O)c2ccc(Cl)cc2oc1=O
InChIInChI=1S/C15H15ClO5S/c1-8(2)20-12(17)7-22(3)14-13(18)10-5-4-9(16)6-11(10)21-15(14)19/h4-6,8H,7H2,1-3H3/p+1
InChIKeyBDGIRWIZPYWWIJ-UHFFFAOYSA-O
MW343.81 g/mol
LogP2.71
Rot. Bonds4

About (7-chloro-4-hydroxy-2-oxochromen-3-yl)-methyl-(2-oxo-2-propan-2-yloxyethyl)sulfanium

(7-chloro-4-hydroxy-2-oxochromen-3-yl)-methyl-(2-oxo-2-propan-2-yloxyethyl)sulfanium (PubChem CID 139713408) has the molecular formula C15H16ClO5S+ and a molecular weight of 343.81 g/mol. Its IUPAC name is (7-chloro-4-hydroxy-2-oxochromen-3-yl)-methyl-(2-oxo-2-propan-2-yloxyethyl)sulfanium.

Molecular Properties

Compound Name(7-chloro-4-hydroxy-2-oxochromen-3-yl)-methyl-(2-oxo-2-propan-2-yloxyethyl)sulfanium
PubChem CID139713408
Molecular FormulaC15H16ClO5S+
Molecular Weight343.81 g/mol
Exact Mass343.04
IUPAC Name(7-chloro-4-hydroxy-2-oxochromen-3-yl)-methyl-(2-oxo-2-propan-2-yloxyethyl)sulfanium
SMILESCC(C)OC(=O)C[S+](C)c1c(O)c2ccc(Cl)cc2oc1=O
InChIInChI=1S/C15H15ClO5S/c1-8(2)20-12(17)7-22(3)14-13(18)10-5-4-9(16)6-11(10)21-15(14)19/h4-6,8H,7H2,1-3H3/p+1
InChIKeyBDGIRWIZPYWWIJ-UHFFFAOYSA-O
XLogP2.71
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-chloro-4-hydroxy-2-oxochromen-3-yl)-methyl-(2-oxo-2-propan-2-yloxyethyl)sulfanium?
The IUPAC name of (7-chloro-4-hydroxy-2-oxochromen-3-yl)-methyl-(2-oxo-2-propan-2-yloxyethyl)sulfanium (CID 139713408) is (7-chloro-4-hydroxy-2-oxochromen-3-yl)-methyl-(2-oxo-2-propan-2-yloxyethyl)sulfanium.
What is the SMILES notation for (7-chloro-4-hydroxy-2-oxochromen-3-yl)-methyl-(2-oxo-2-propan-2-yloxyethyl)sulfanium?
The canonical SMILES for (7-chloro-4-hydroxy-2-oxochromen-3-yl)-methyl-(2-oxo-2-propan-2-yloxyethyl)sulfanium is CC(C)OC(=O)C[S+](C)c1c(O)c2ccc(Cl)cc2oc1=O.
What is the InChIKey of (7-chloro-4-hydroxy-2-oxochromen-3-yl)-methyl-(2-oxo-2-propan-2-yloxyethyl)sulfanium?
The InChIKey is BDGIRWIZPYWWIJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H15ClO5S/c1-8(2)20-12(17)7-22(3)14-13(18)10-5-4-9(16)6-11(10)21-15(14)19/h4-6,8H,7H2,1-3H3/p+1.
What are the key properties of (7-chloro-4-hydroxy-2-oxochromen-3-yl)-methyl-(2-oxo-2-propan-2-yloxyethyl)sulfanium?
(7-chloro-4-hydroxy-2-oxochromen-3-yl)-methyl-(2-oxo-2-propan-2-yloxyethyl)sulfanium has a molecular weight of 343.81 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-4-hydroxy-2-oxochromen-3-yl)-methyl-(2-oxo-2-propan-2-yloxyethyl)sulfanium is sourced from PubChem (CID 139713408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).