3-(benzenesulfonyl)-2-oxochromene-6-carboxylic acid

C16H10O6S — CID 7185002

IUPAC3-(benzenesulfonyl)-2-oxochromene-6-carboxylic acid
SMILESO=C(O)c1ccc2oc(=O)c(S(=O)(=O)c3ccccc3)cc2c1
InChIInChI=1S/C16H10O6S/c17-15(18)10-6-7-13-11(8-10)9-14(16(19)22-13)23(20,21)12-4-2-1-3-5-12/h1-9H,(H,17,18)
InChIKeyYTSBFAKPBQURMK-UHFFFAOYSA-N
MW330.32 g/mol
LogP2.32
Rot. Bonds3

About 3-(benzenesulfonyl)-2-oxochromene-6-carboxylic acid

3-(benzenesulfonyl)-2-oxochromene-6-carboxylic acid (PubChem CID 7185002) has the molecular formula C16H10O6S and a molecular weight of 330.32 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-2-oxochromene-6-carboxylic acid.

Molecular Properties

Compound Name3-(benzenesulfonyl)-2-oxochromene-6-carboxylic acid
PubChem CID7185002
Molecular FormulaC16H10O6S
Molecular Weight330.32 g/mol
Exact Mass330.02
IUPAC Name3-(benzenesulfonyl)-2-oxochromene-6-carboxylic acid
SMILESO=C(O)c1ccc2oc(=O)c(S(=O)(=O)c3ccccc3)cc2c1
InChIInChI=1S/C16H10O6S/c17-15(18)10-6-7-13-11(8-10)9-14(16(19)22-13)23(20,21)12-4-2-1-3-5-12/h1-9H,(H,17,18)
InChIKeyYTSBFAKPBQURMK-UHFFFAOYSA-N
XLogP2.32
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-2-oxochromene-6-carboxylic acid?
The IUPAC name of 3-(benzenesulfonyl)-2-oxochromene-6-carboxylic acid (CID 7185002) is 3-(benzenesulfonyl)-2-oxochromene-6-carboxylic acid.
What is the SMILES notation for 3-(benzenesulfonyl)-2-oxochromene-6-carboxylic acid?
The canonical SMILES for 3-(benzenesulfonyl)-2-oxochromene-6-carboxylic acid is O=C(O)c1ccc2oc(=O)c(S(=O)(=O)c3ccccc3)cc2c1.
What is the InChIKey of 3-(benzenesulfonyl)-2-oxochromene-6-carboxylic acid?
The InChIKey is YTSBFAKPBQURMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O6S/c17-15(18)10-6-7-13-11(8-10)9-14(16(19)22-13)23(20,21)12-4-2-1-3-5-12/h1-9H,(H,17,18).
What are the key properties of 3-(benzenesulfonyl)-2-oxochromene-6-carboxylic acid?
3-(benzenesulfonyl)-2-oxochromene-6-carboxylic acid has a molecular weight of 330.32 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-2-oxochromene-6-carboxylic acid is sourced from PubChem (CID 7185002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).