3-benzylsulfonyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one

C22H21ClO6S2 — CID 23511271

IUPAC3-benzylsulfonyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one
SMILESO=C1CCCC(S(=O)(=O)Cc2ccccc2)C1C(=O)c1ccc2c(c1Cl)CCS2(=O)=O
InChIInChI=1S/C22H21ClO6S2/c23-21-15-11-12-30(26,27)18(15)10-9-16(21)22(25)20-17(24)7-4-8-19(20)31(28,29)13-14-5-2-1-3-6-14/h1-3,5-6,9-10,19-20H,4,7-8,11-13H2
InChIKeyQHJZIAVIHCKSMI-UHFFFAOYSA-N
MW480.99 g/mol
LogP3.21
Rot. Bonds5

About 3-benzylsulfonyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one

3-benzylsulfonyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one (PubChem CID 23511271) has the molecular formula C22H21ClO6S2 and a molecular weight of 480.99 g/mol. Its IUPAC name is 3-benzylsulfonyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one.

Molecular Properties

Compound Name3-benzylsulfonyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one
PubChem CID23511271
Molecular FormulaC22H21ClO6S2
Molecular Weight480.99 g/mol
Exact Mass480.05
IUPAC Name3-benzylsulfonyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one
SMILESO=C1CCCC(S(=O)(=O)Cc2ccccc2)C1C(=O)c1ccc2c(c1Cl)CCS2(=O)=O
InChIInChI=1S/C22H21ClO6S2/c23-21-15-11-12-30(26,27)18(15)10-9-16(21)22(25)20-17(24)7-4-8-19(20)31(28,29)13-14-5-2-1-3-6-14/h1-3,5-6,9-10,19-20H,4,7-8,11-13H2
InChIKeyQHJZIAVIHCKSMI-UHFFFAOYSA-N
XLogP3.21
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.99
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfonyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one?
The IUPAC name of 3-benzylsulfonyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one (CID 23511271) is 3-benzylsulfonyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one.
What is the SMILES notation for 3-benzylsulfonyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one?
The canonical SMILES for 3-benzylsulfonyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one is O=C1CCCC(S(=O)(=O)Cc2ccccc2)C1C(=O)c1ccc2c(c1Cl)CCS2(=O)=O.
What is the InChIKey of 3-benzylsulfonyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one?
The InChIKey is QHJZIAVIHCKSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClO6S2/c23-21-15-11-12-30(26,27)18(15)10-9-16(21)22(25)20-17(24)7-4-8-19(20)31(28,29)13-14-5-2-1-3-6-14/h1-3,5-6,9-10,19-20H,4,7-8,11-13H2.
What are the key properties of 3-benzylsulfonyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one?
3-benzylsulfonyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one has a molecular weight of 480.99 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfonyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one is sourced from PubChem (CID 23511271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).