3-(benzenesulfonyl)-7-hydroxychromen-2-one;3-(3-chloro-4-fluorophenyl)sulfonyl-7-hydroxychromen-2-one;3-(3-chloro-4-fluorophenyl)sulfonyl-7-methoxychromen-2-one;3-(4-chlorophenyl)sulfonyl-7-methoxychromen-2-one;3-(3,4-dichlorophenyl)sulfonyl-7-methoxychromen-2-one;3-(3,4-dimethoxyphenyl)sulfonyl-7-methoxychromen-2-one

C96H65Cl5F2O32S6 — CID 158732900

About 3-(benzenesulfonyl)-7-hydroxychromen-2-one;3-(3-chloro-4-fluorophenyl)sulfonyl-7-hydroxychromen-2-one;3-(3-chloro-4-fluorophenyl)sulfonyl-7-methoxychromen-2-one;3-(4-chlorophenyl)sulfonyl-7-methoxychromen-2-one;3-(3,4-dichlorophenyl)sulfonyl-7-methoxychromen-2-one;3-(3,4-dimethoxyphenyl)sulfonyl-7-methoxychromen-2-one

3-(benzenesulfonyl)-7-hydroxychromen-2-one;3-(3-chloro-4-fluorophenyl)sulfonyl-7-hydroxychromen-2-one;3-(3-chloro-4-fluorophenyl)sulfonyl-7-methoxychromen-2-one;3-(4-chlorophenyl)sulfonyl-7-methoxychromen-2-one;3-(3,4-dichlorophenyl)sulfonyl-7-methoxychromen-2-one;3-(3,4-dimethoxyphenyl)sulfonyl-7-methoxychromen-2-one (PubChem CID 158732900) has the molecular formula C96H65Cl5F2O32S6 and a molecular weight of 2138.21 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-7-hydroxychromen-2-one;3-(3-chloro-4-fluorophenyl)sulfonyl-7-hydroxychromen-2-one;3-(3-chloro-4-fluorophenyl)sulfonyl-7-methoxychromen-2-one;3-(4-chlorophenyl)sulfonyl-7-methoxychromen-2-one;3-(3,4-dichlorophenyl)sulfonyl-7-methoxychromen-2-one;3-(3,4-dimethoxyphenyl)sulfonyl-7-methoxychromen-2-one.

Molecular Properties

• Compound Name: 3-(benzenesulfonyl)-7-hydroxychromen-2-one;3-(3-chloro-4-fluorophenyl)sulfonyl-7-hydroxychromen-2-one;3-(3-chloro-4-fluorophenyl)sulfonyl-7-methoxychromen-2-one;3-(4-chlorophenyl)sulfonyl-7-methoxychromen-2-one;3-(3,4-dichlorophenyl)sulfonyl-7-methoxychromen-2-one;3-(3,4-dimethoxyphenyl)sulfonyl-7-methoxychromen-2-one
• PubChem CID: 158732900
• Molecular Formula: C96H65Cl5F2O32S6
• Molecular Weight: 2138.21 g/mol
• Exact Mass: 2134.02
• IUPAC Name: 3-(benzenesulfonyl)-7-hydroxychromen-2-one;3-(3-chloro-4-fluorophenyl)sulfonyl-7-hydroxychromen-2-one;3-(3-chloro-4-fluorophenyl)sulfonyl-7-methoxychromen-2-one;3-(4-chlorophenyl)sulfonyl-7-methoxychromen-2-one;3-(3,4-dichlorophenyl)sulfonyl-7-methoxychromen-2-one;3-(3,4-dimethoxyphenyl)sulfonyl-7-methoxychromen-2-one
• SMILES: COc1ccc2cc(S(=O)(=O)c3ccc(Cl)c(Cl)c3)c(=O)oc2c1.COc1ccc2cc(S(=O)(=O)c3ccc(Cl)cc3)c(=O)oc2c1.COc1ccc2cc(S(=O)(=O)c3ccc(F)c(Cl)c3)c(=O)oc2c1.COc1ccc2cc(S(=O)(=O)c3ccc(OC)c(OC)c3)c(=O)oc2c1.O=c1oc2cc(O)ccc2cc1S(=O)(=O)c1ccc(F)c(Cl)c1.O=c1oc2cc(O)ccc2cc1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C18H16O7S.C16H10Cl2O5S.C16H10ClFO5S.C16H11ClO5S.C15H8ClFO5S.C15H10O5S/c1-22-12-5-4-11-8-17(18(19)25-15(11)9-12)26(20,21)13-6-7-14(23-2)16(10-13)24-3;1-22-10-3-2-9-6-15(16(19)23-14(9)7-10)24(20,21)11-4-5-12(17)13(18)8-11;1-22-10-3-2-9-6-15(16(19)23-14(9)7-10)24(20,21)11-4-5-13(18)12(17)8-11;1-21-12-5-2-10-8-15(16(18)22-14(10)9-12)23(19,20)13-6-3-11(17)4-7-13;16-11-7-10(3-4-12(11)17)23(20,21)14-5-8-1-2-9(18)6-13(8)22-15(14)19;16-11-7-6-10-8-14(15(17)20-13(10)9-11)21(18,19)12-4-2-1-3-5-12/h4-10H,1-3H3;2*2-8H,1H3;2-9H,1H3;1-7,18H;1-9,16H
• InChIKey: ILHXDGWXOHKKLX-UHFFFAOYSA-N
• XLogP: 18.76
• TPSA: 481.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 32
• Rotatable Bonds: 18
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2138.21
LogP ≤ 5	18.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-7-hydroxychromen-2-one;3-(3-chloro-4-fluorophenyl)sulfonyl-7-hydroxychromen-2-one;3-(3-chloro-4-fluorophenyl)sulfonyl-7-methoxychromen-2-one;3-(4-chlorophenyl)sulfonyl-7-methoxychromen-2-one;3-(3,4-dichlorophenyl)sulfonyl-7-methoxychromen-2-one;3-(3,4-dimethoxyphenyl)sulfonyl-7-methoxychromen-2-one?

The IUPAC name of 3-(benzenesulfonyl)-7-hydroxychromen-2-one;3-(3-chloro-4-fluorophenyl)sulfonyl-7-hydroxychromen-2-one;3-(3-chloro-4-fluorophenyl)sulfonyl-7-methoxychromen-2-one;3-(4-chlorophenyl)sulfonyl-7-methoxychromen-2-one;3-(3,4-dichlorophenyl)sulfonyl-7-methoxychromen-2-one;3-(3,4-dimethoxyphenyl)sulfonyl-7-methoxychromen-2-one (CID 158732900) is 3-(benzenesulfonyl)-7-hydroxychromen-2-one;3-(3-chloro-4-fluorophenyl)sulfonyl-7-hydroxychromen-2-one;3-(3-chloro-4-fluorophenyl)sulfonyl-7-methoxychromen-2-one;3-(4-chlorophenyl)sulfonyl-7-methoxychromen-2-one;3-(3,4-dichlorophenyl)sulfonyl-7-methoxychromen-2-one;3-(3,4-dimethoxyphenyl)sulfonyl-7-methoxychromen-2-one.

What is the SMILES notation for 3-(benzenesulfonyl)-7-hydroxychromen-2-one;3-(3-chloro-4-fluorophenyl)sulfonyl-7-hydroxychromen-2-one;3-(3-chloro-4-fluorophenyl)sulfonyl-7-methoxychromen-2-one;3-(4-chlorophenyl)sulfonyl-7-methoxychromen-2-one;3-(3,4-dichlorophenyl)sulfonyl-7-methoxychromen-2-one;3-(3,4-dimethoxyphenyl)sulfonyl-7-methoxychromen-2-one?

The canonical SMILES for 3-(benzenesulfonyl)-7-hydroxychromen-2-one;3-(3-chloro-4-fluorophenyl)sulfonyl-7-hydroxychromen-2-one;3-(3-chloro-4-fluorophenyl)sulfonyl-7-methoxychromen-2-one;3-(4-chlorophenyl)sulfonyl-7-methoxychromen-2-one;3-(3,4-dichlorophenyl)sulfonyl-7-methoxychromen-2-one;3-(3,4-dimethoxyphenyl)sulfonyl-7-methoxychromen-2-one is COc1ccc2cc(S(=O)(=O)c3ccc(Cl)c(Cl)c3)c(=O)oc2c1.COc1ccc2cc(S(=O)(=O)c3ccc(Cl)cc3)c(=O)oc2c1.COc1ccc2cc(S(=O)(=O)c3ccc(F)c(Cl)c3)c(=O)oc2c1.COc1ccc2cc(S(=O)(=O)c3ccc(OC)c(OC)c3)c(=O)oc2c1.O=c1oc2cc(O)ccc2cc1S(=O)(=O)c1ccc(F)c(Cl)c1.O=c1oc2cc(O)ccc2cc1S(=O)(=O)c1ccccc1.

What is the InChIKey of 3-(benzenesulfonyl)-7-hydroxychromen-2-one;3-(3-chloro-4-fluorophenyl)sulfonyl-7-hydroxychromen-2-one;3-(3-chloro-4-fluorophenyl)sulfonyl-7-methoxychromen-2-one;3-(4-chlorophenyl)sulfonyl-7-methoxychromen-2-one;3-(3,4-dichlorophenyl)sulfonyl-7-methoxychromen-2-one;3-(3,4-dimethoxyphenyl)sulfonyl-7-methoxychromen-2-one?

The InChIKey is ILHXDGWXOHKKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O7S.C16H10Cl2O5S.C16H10ClFO5S.C16H11ClO5S.C15H8ClFO5S.C15H10O5S/c1-22-12-5-4-11-8-17(18(19)25-15(11)9-12)26(20,21)13-6-7-14(23-2)16(10-13)24-3;1-22-10-3-2-9-6-15(16(19)23-14(9)7-10)24(20,21)11-4-5-12(17)13(18)8-11;1-22-10-3-2-9-6-15(16(19)23-14(9)7-10)24(20,21)11-4-5-13(18)12(17)8-11;1-21-12-5-2-10-8-15(16(18)22-14(10)9-12)23(19,20)13-6-3-11(17)4-7-13;16-11-7-10(3-4-12(11)17)23(20,21)14-5-8-1-2-9(18)6-13(8)22-15(14)19;16-11-7-6-10-8-14(15(17)20-13(10)9-11)21(18,19)12-4-2-1-3-5-12/h4-10H,1-3H3;2*2-8H,1H3;2-9H,1H3;1-7,18H;1-9,16H.

What are the key properties of 3-(benzenesulfonyl)-7-hydroxychromen-2-one;3-(3-chloro-4-fluorophenyl)sulfonyl-7-hydroxychromen-2-one;3-(3-chloro-4-fluorophenyl)sulfonyl-7-methoxychromen-2-one;3-(4-chlorophenyl)sulfonyl-7-methoxychromen-2-one;3-(3,4-dichlorophenyl)sulfonyl-7-methoxychromen-2-one;3-(3,4-dimethoxyphenyl)sulfonyl-7-methoxychromen-2-one?

3-(benzenesulfonyl)-7-hydroxychromen-2-one;3-(3-chloro-4-fluorophenyl)sulfonyl-7-hydroxychromen-2-one;3-(3-chloro-4-fluorophenyl)sulfonyl-7-methoxychromen-2-one;3-(4-chlorophenyl)sulfonyl-7-methoxychromen-2-one;3-(3,4-dichlorophenyl)sulfonyl-7-methoxychromen-2-one;3-(3,4-dimethoxyphenyl)sulfonyl-7-methoxychromen-2-one has a molecular weight of 2138.21 g/mol, XLogP of 18.76, 18 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(benzenesulfonyl)-7-hydroxychromen-2-one;3-(3-chloro-4-fluorophenyl)sulfonyl-7-hydroxychromen-2-one;3-(3-chloro-4-fluorophenyl)sulfonyl-7-methoxychromen-2-one;3-(4-chlorophenyl)sulfonyl-7-methoxychromen-2-one;3-(3,4-dichlorophenyl)sulfonyl-7-methoxychromen-2-one;3-(3,4-dimethoxyphenyl)sulfonyl-7-methoxychromen-2-one is sourced from PubChem (CID 158732900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).