3-(benzenesulfonyl)-7-chloro-4-phenylchromen-2-one

C42H26Cl2O8S2 — CID 139204758

IUPAC3-(benzenesulfonyl)-7-chloro-4-phenylchromen-2-one
SMILESO=c1oc2cc(Cl)ccc2c(-c2ccccc2)c1S(=O)(=O)c1ccccc1.O=c1oc2cc(Cl)ccc2c(-c2ccccc2)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/2C21H13ClO4S/c2*22-15-11-12-17-18(13-15)26-21(23)20(19(17)14-7-3-1-4-8-14)27(24,25)16-9-5-2-6-10-16/h2*1-13H
InChIKeyKDFYYKAQGXKSMZ-UHFFFAOYSA-N
MW793.70 g/mol
LogP9.89
Rot. Bonds6

About 3-(benzenesulfonyl)-7-chloro-4-phenylchromen-2-one

3-(benzenesulfonyl)-7-chloro-4-phenylchromen-2-one (PubChem CID 139204758) has the molecular formula C42H26Cl2O8S2 and a molecular weight of 793.70 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-7-chloro-4-phenylchromen-2-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-7-chloro-4-phenylchromen-2-one
PubChem CID139204758
Molecular FormulaC42H26Cl2O8S2
Molecular Weight793.70 g/mol
Exact Mass792.04
IUPAC Name3-(benzenesulfonyl)-7-chloro-4-phenylchromen-2-one
SMILESO=c1oc2cc(Cl)ccc2c(-c2ccccc2)c1S(=O)(=O)c1ccccc1.O=c1oc2cc(Cl)ccc2c(-c2ccccc2)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/2C21H13ClO4S/c2*22-15-11-12-17-18(13-15)26-21(23)20(19(17)14-7-3-1-4-8-14)27(24,25)16-9-5-2-6-10-16/h2*1-13H
InChIKeyKDFYYKAQGXKSMZ-UHFFFAOYSA-N
XLogP9.89
TPSA128.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.70
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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)-7-chloro-4-phenylchromen-2-one?
The IUPAC name of 3-(benzenesulfonyl)-7-chloro-4-phenylchromen-2-one (CID 139204758) is 3-(benzenesulfonyl)-7-chloro-4-phenylchromen-2-one.
What is the SMILES notation for 3-(benzenesulfonyl)-7-chloro-4-phenylchromen-2-one?
The canonical SMILES for 3-(benzenesulfonyl)-7-chloro-4-phenylchromen-2-one is O=c1oc2cc(Cl)ccc2c(-c2ccccc2)c1S(=O)(=O)c1ccccc1.O=c1oc2cc(Cl)ccc2c(-c2ccccc2)c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-7-chloro-4-phenylchromen-2-one?
The InChIKey is KDFYYKAQGXKSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H13ClO4S/c2*22-15-11-12-17-18(13-15)26-21(23)20(19(17)14-7-3-1-4-8-14)27(24,25)16-9-5-2-6-10-16/h2*1-13H.
What are the key properties of 3-(benzenesulfonyl)-7-chloro-4-phenylchromen-2-one?
3-(benzenesulfonyl)-7-chloro-4-phenylchromen-2-one has a molecular weight of 793.70 g/mol, XLogP of 9.89, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-7-chloro-4-phenylchromen-2-one is sourced from PubChem (CID 139204758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).