(3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-(4-chlorophenyl)-1-benzofuran-2-one

C28H21ClO6S2 — CID 57386755

IUPAC(3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-(4-chlorophenyl)-1-benzofuran-2-one
SMILESO=C1Oc2ccccc2[C@@]1(CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C28H21ClO6S2/c29-21-17-15-20(16-18-21)28(24-13-7-8-14-25(24)35-27(28)30)19-26(36(31,32)22-9-3-1-4-10-22)37(33,34)23-11-5-2-6-12-23/h1-18,26H,19H2/t28-/m1/s1
InChIKeyCUPHLSCBYYQISH-MUUNZHRXSA-N
MW553.06 g/mol
LogP5.21
Rot. Bonds7

About (3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-(4-chlorophenyl)-1-benzofuran-2-one

(3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-(4-chlorophenyl)-1-benzofuran-2-one (PubChem CID 57386755) has the molecular formula C28H21ClO6S2 and a molecular weight of 553.06 g/mol. Its IUPAC name is (3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-(4-chlorophenyl)-1-benzofuran-2-one.

Molecular Properties

Compound Name(3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-(4-chlorophenyl)-1-benzofuran-2-one
PubChem CID57386755
Molecular FormulaC28H21ClO6S2
Molecular Weight553.06 g/mol
Exact Mass552.05
IUPAC Name(3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-(4-chlorophenyl)-1-benzofuran-2-one
SMILESO=C1Oc2ccccc2[C@@]1(CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C28H21ClO6S2/c29-21-17-15-20(16-18-21)28(24-13-7-8-14-25(24)35-27(28)30)19-26(36(31,32)22-9-3-1-4-10-22)37(33,34)23-11-5-2-6-12-23/h1-18,26H,19H2/t28-/m1/s1
InChIKeyCUPHLSCBYYQISH-MUUNZHRXSA-N
XLogP5.21
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.06
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-(4-chlorophenyl)-1-benzofuran-2-one?
The IUPAC name of (3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-(4-chlorophenyl)-1-benzofuran-2-one (CID 57386755) is (3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-(4-chlorophenyl)-1-benzofuran-2-one.
What is the SMILES notation for (3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-(4-chlorophenyl)-1-benzofuran-2-one?
The canonical SMILES for (3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-(4-chlorophenyl)-1-benzofuran-2-one is O=C1Oc2ccccc2[C@@]1(CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of (3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-(4-chlorophenyl)-1-benzofuran-2-one?
The InChIKey is CUPHLSCBYYQISH-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H21ClO6S2/c29-21-17-15-20(16-18-21)28(24-13-7-8-14-25(24)35-27(28)30)19-26(36(31,32)22-9-3-1-4-10-22)37(33,34)23-11-5-2-6-12-23/h1-18,26H,19H2/t28-/m1/s1.
What are the key properties of (3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-(4-chlorophenyl)-1-benzofuran-2-one?
(3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-(4-chlorophenyl)-1-benzofuran-2-one has a molecular weight of 553.06 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-(4-chlorophenyl)-1-benzofuran-2-one is sourced from PubChem (CID 57386755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).