4-oxo-2-(3-sulfophenyl)chromene-8-sulfonic acid

C15H10O8S2 — CID 141472574

IUPAC4-oxo-2-(3-sulfophenyl)chromene-8-sulfonic acid
SMILESO=c1cc(-c2cccc(S(=O)(=O)O)c2)oc2c(S(=O)(=O)O)cccc12
InChIInChI=1S/C15H10O8S2/c16-12-8-13(9-3-1-4-10(7-9)24(17,18)19)23-15-11(12)5-2-6-14(15)25(20,21)22/h1-8H,(H,17,18,19)(H,20,21,22)
InChIKeyLVBFPQQGMXZSOF-UHFFFAOYSA-N
MW382.37 g/mol
LogP1.95
Rot. Bonds3

About 4-oxo-2-(3-sulfophenyl)chromene-8-sulfonic acid

4-oxo-2-(3-sulfophenyl)chromene-8-sulfonic acid (PubChem CID 141472574) has the molecular formula C15H10O8S2 and a molecular weight of 382.37 g/mol. Its IUPAC name is 4-oxo-2-(3-sulfophenyl)chromene-8-sulfonic acid.

Molecular Properties

Compound Name4-oxo-2-(3-sulfophenyl)chromene-8-sulfonic acid
PubChem CID141472574
Molecular FormulaC15H10O8S2
Molecular Weight382.37 g/mol
Exact Mass381.98
IUPAC Name4-oxo-2-(3-sulfophenyl)chromene-8-sulfonic acid
SMILESO=c1cc(-c2cccc(S(=O)(=O)O)c2)oc2c(S(=O)(=O)O)cccc12
InChIInChI=1S/C15H10O8S2/c16-12-8-13(9-3-1-4-10(7-9)24(17,18)19)23-15-11(12)5-2-6-14(15)25(20,21)22/h1-8H,(H,17,18,19)(H,20,21,22)
InChIKeyLVBFPQQGMXZSOF-UHFFFAOYSA-N
XLogP1.95
TPSA138.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

8-(hydroxymethyl)-2-phenylchromen-4-one
CID 141073629
3-(5-ethylfuran-2-yl)benzenesulfonic acid
CID 59935161
CID 131879231
CID 131879231
[3-(8-methyl-4-oxochromen-2-yl)phenyl]boronic acid
CID 71504575
2-amino-5-(3-sulfophenyl)benzenesulfonic acid
CID 152510687
CID 126959910
CID 126959910
1,5-Naphthalene disulfonic acid,sodium salt
CID 87069218
sodium 2-(4-oxo-2-phenylchromen-8-yl)acetate
CID 23682652
8-benzyl-2-phenylchromen-4-one
CID 69123022
2-(3-chlorophenyl)-8-prop-1-enylchromen-4-one
CID 54322360
4-oxo-2-phenylchromene-8-carbaldehyde
CID 13233926
2-(3-sulfanylphenyl)benzo[h]chromen-4-one
CID 155518659

Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-(3-sulfophenyl)chromene-8-sulfonic acid?
The IUPAC name of 4-oxo-2-(3-sulfophenyl)chromene-8-sulfonic acid (CID 141472574) is 4-oxo-2-(3-sulfophenyl)chromene-8-sulfonic acid.
What is the SMILES notation for 4-oxo-2-(3-sulfophenyl)chromene-8-sulfonic acid?
The canonical SMILES for 4-oxo-2-(3-sulfophenyl)chromene-8-sulfonic acid is O=c1cc(-c2cccc(S(=O)(=O)O)c2)oc2c(S(=O)(=O)O)cccc12.
What is the InChIKey of 4-oxo-2-(3-sulfophenyl)chromene-8-sulfonic acid?
The InChIKey is LVBFPQQGMXZSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O8S2/c16-12-8-13(9-3-1-4-10(7-9)24(17,18)19)23-15-11(12)5-2-6-14(15)25(20,21)22/h1-8H,(H,17,18,19)(H,20,21,22).
What are the key properties of 4-oxo-2-(3-sulfophenyl)chromene-8-sulfonic acid?
4-oxo-2-(3-sulfophenyl)chromene-8-sulfonic acid has a molecular weight of 382.37 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-(3-sulfophenyl)chromene-8-sulfonic acid is sourced from PubChem (CID 141472574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).