1-(2-fluorobenzoyl)-6,6-dimethyl-3-methylsulfonyl-5,7-dihydro-2-benzothiophen-4-one

C18H17FO4S2 — CID 59841005

IUPAC1-(2-fluorobenzoyl)-6,6-dimethyl-3-methylsulfonyl-5,7-dihydro-2-benzothiophen-4-one
SMILESCC1(C)CC(=O)c2c(S(C)(=O)=O)sc(C(=O)c3ccccc3F)c2C1
InChIInChI=1S/C18H17FO4S2/c1-18(2)8-11-14(13(20)9-18)17(25(3,22)23)24-16(11)15(21)10-6-4-5-7-12(10)19/h4-7H,8-9H2,1-3H3
InChIKeyNHBSLDKNXCGYCY-UHFFFAOYSA-N
MW380.46 g/mol
LogP3.68
Rot. Bonds3

About 1-(2-fluorobenzoyl)-6,6-dimethyl-3-methylsulfonyl-5,7-dihydro-2-benzothiophen-4-one

1-(2-fluorobenzoyl)-6,6-dimethyl-3-methylsulfonyl-5,7-dihydro-2-benzothiophen-4-one (PubChem CID 59841005) has the molecular formula C18H17FO4S2 and a molecular weight of 380.46 g/mol. Its IUPAC name is 1-(2-fluorobenzoyl)-6,6-dimethyl-3-methylsulfonyl-5,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name1-(2-fluorobenzoyl)-6,6-dimethyl-3-methylsulfonyl-5,7-dihydro-2-benzothiophen-4-one
PubChem CID59841005
Molecular FormulaC18H17FO4S2
Molecular Weight380.46 g/mol
Exact Mass380.06
IUPAC Name1-(2-fluorobenzoyl)-6,6-dimethyl-3-methylsulfonyl-5,7-dihydro-2-benzothiophen-4-one
SMILESCC1(C)CC(=O)c2c(S(C)(=O)=O)sc(C(=O)c3ccccc3F)c2C1
InChIInChI=1S/C18H17FO4S2/c1-18(2)8-11-14(13(20)9-18)17(25(3,22)23)24-16(11)15(21)10-6-4-5-7-12(10)19/h4-7H,8-9H2,1-3H3
InChIKeyNHBSLDKNXCGYCY-UHFFFAOYSA-N
XLogP3.68
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorobenzoyl)-6,6-dimethyl-3-methylsulfonyl-5,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of 1-(2-fluorobenzoyl)-6,6-dimethyl-3-methylsulfonyl-5,7-dihydro-2-benzothiophen-4-one (CID 59841005) is 1-(2-fluorobenzoyl)-6,6-dimethyl-3-methylsulfonyl-5,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for 1-(2-fluorobenzoyl)-6,6-dimethyl-3-methylsulfonyl-5,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for 1-(2-fluorobenzoyl)-6,6-dimethyl-3-methylsulfonyl-5,7-dihydro-2-benzothiophen-4-one is CC1(C)CC(=O)c2c(S(C)(=O)=O)sc(C(=O)c3ccccc3F)c2C1.
What is the InChIKey of 1-(2-fluorobenzoyl)-6,6-dimethyl-3-methylsulfonyl-5,7-dihydro-2-benzothiophen-4-one?
The InChIKey is NHBSLDKNXCGYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO4S2/c1-18(2)8-11-14(13(20)9-18)17(25(3,22)23)24-16(11)15(21)10-6-4-5-7-12(10)19/h4-7H,8-9H2,1-3H3.
What are the key properties of 1-(2-fluorobenzoyl)-6,6-dimethyl-3-methylsulfonyl-5,7-dihydro-2-benzothiophen-4-one?
1-(2-fluorobenzoyl)-6,6-dimethyl-3-methylsulfonyl-5,7-dihydro-2-benzothiophen-4-one has a molecular weight of 380.46 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorobenzoyl)-6,6-dimethyl-3-methylsulfonyl-5,7-dihydro-2-benzothiophen-4-one is sourced from PubChem (CID 59841005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).