1,2-bis(benzenesulfonyl)xanthen-9-one

C25H16O6S2 — CID 57005073

IUPAC1,2-bis(benzenesulfonyl)xanthen-9-one
SMILESO=c1c2ccccc2oc2ccc(S(=O)(=O)c3ccccc3)c(S(=O)(=O)c3ccccc3)c12
InChIInChI=1S/C25H16O6S2/c26-24-19-13-7-8-14-20(19)31-21-15-16-22(32(27,28)17-9-3-1-4-10-17)25(23(21)24)33(29,30)18-11-5-2-6-12-18/h1-16H
InChIKeyFMAHENGRTVEQGK-UHFFFAOYSA-N
MW476.53 g/mol
LogP4.61
Rot. Bonds4

About 1,2-bis(benzenesulfonyl)xanthen-9-one

1,2-bis(benzenesulfonyl)xanthen-9-one (PubChem CID 57005073) has the molecular formula C25H16O6S2 and a molecular weight of 476.53 g/mol. Its IUPAC name is 1,2-bis(benzenesulfonyl)xanthen-9-one.

Molecular Properties

Compound Name1,2-bis(benzenesulfonyl)xanthen-9-one
PubChem CID57005073
Molecular FormulaC25H16O6S2
Molecular Weight476.53 g/mol
Exact Mass476.04
IUPAC Name1,2-bis(benzenesulfonyl)xanthen-9-one
SMILESO=c1c2ccccc2oc2ccc(S(=O)(=O)c3ccccc3)c(S(=O)(=O)c3ccccc3)c12
InChIInChI=1S/C25H16O6S2/c26-24-19-13-7-8-14-20(19)31-21-15-16-22(32(27,28)17-9-3-1-4-10-17)25(23(21)24)33(29,30)18-11-5-2-6-12-18/h1-16H
InChIKeyFMAHENGRTVEQGK-UHFFFAOYSA-N
XLogP4.61
TPSA98.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(benzenesulfonyl)xanthen-9-one?
The IUPAC name of 1,2-bis(benzenesulfonyl)xanthen-9-one (CID 57005073) is 1,2-bis(benzenesulfonyl)xanthen-9-one.
What is the SMILES notation for 1,2-bis(benzenesulfonyl)xanthen-9-one?
The canonical SMILES for 1,2-bis(benzenesulfonyl)xanthen-9-one is O=c1c2ccccc2oc2ccc(S(=O)(=O)c3ccccc3)c(S(=O)(=O)c3ccccc3)c12.
What is the InChIKey of 1,2-bis(benzenesulfonyl)xanthen-9-one?
The InChIKey is FMAHENGRTVEQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16O6S2/c26-24-19-13-7-8-14-20(19)31-21-15-16-22(32(27,28)17-9-3-1-4-10-17)25(23(21)24)33(29,30)18-11-5-2-6-12-18/h1-16H.
What are the key properties of 1,2-bis(benzenesulfonyl)xanthen-9-one?
1,2-bis(benzenesulfonyl)xanthen-9-one has a molecular weight of 476.53 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(benzenesulfonyl)xanthen-9-one is sourced from PubChem (CID 57005073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).