[3-[[(S)-(4-methoxyphenyl)sulfinyl]methyl]-1-benzofuran-2-yl]-phenylmethanone

C23H18O4S — CID 40512828

IUPAC[3-[[(S)-(4-methoxyphenyl)sulfinyl]methyl]-1-benzofuran-2-yl]-phenylmethanone
SMILESCOc1ccc([S@@](=O)Cc2c(C(=O)c3ccccc3)oc3ccccc23)cc1
InChIInChI=1S/C23H18O4S/c1-26-17-11-13-18(14-12-17)28(25)15-20-19-9-5-6-10-21(19)27-23(20)22(24)16-7-3-2-4-8-16/h2-14H,15H2,1H3/t28-/m0/s1
InChIKeyYCDOGXDQOSZSQQ-NDEPHWFRSA-N
MW390.46 g/mol
LogP4.98
Rot. Bonds6

About [3-[[(S)-(4-methoxyphenyl)sulfinyl]methyl]-1-benzofuran-2-yl]-phenylmethanone

[3-[[(S)-(4-methoxyphenyl)sulfinyl]methyl]-1-benzofuran-2-yl]-phenylmethanone (PubChem CID 40512828) has the molecular formula C23H18O4S and a molecular weight of 390.46 g/mol. Its IUPAC name is [3-[[(S)-(4-methoxyphenyl)sulfinyl]methyl]-1-benzofuran-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-[[(S)-(4-methoxyphenyl)sulfinyl]methyl]-1-benzofuran-2-yl]-phenylmethanone
PubChem CID40512828
Molecular FormulaC23H18O4S
Molecular Weight390.46 g/mol
Exact Mass390.09
IUPAC Name[3-[[(S)-(4-methoxyphenyl)sulfinyl]methyl]-1-benzofuran-2-yl]-phenylmethanone
SMILESCOc1ccc([S@@](=O)Cc2c(C(=O)c3ccccc3)oc3ccccc23)cc1
InChIInChI=1S/C23H18O4S/c1-26-17-11-13-18(14-12-17)28(25)15-20-19-9-5-6-10-21(19)27-23(20)22(24)16-7-3-2-4-8-16/h2-14H,15H2,1H3/t28-/m0/s1
InChIKeyYCDOGXDQOSZSQQ-NDEPHWFRSA-N
XLogP4.98
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[[(R)-(4-bromophenyl)sulfinyl]methyl]-1-benzofuran-2-yl]-(4-chlorophenyl)methanone
CID 40845236
phenyl-[3-[[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]methyl]-1-benzofuran-2-yl]methanone
CID 40845233
phenyl-[3-[[(R)-[3-(trifluoromethyl)phenyl]sulfinyl]methyl]-1-benzofuran-2-yl]methanone
CID 40845232
(3-butyl-1-benzofuran-2-yl)-(4-methoxyphenyl)methanone
CID 160606304
phenyl-[3-(phenylsulfanylmethyl)-1-benzofuran-2-yl]methanone
CID 1476424
(4-chlorophenyl)-[3-[[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]methyl]-1-benzofuran-2-yl]methanone
CID 40822655
(4-chlorophenyl)-[3-(4-methoxyphenyl)-1-benzofuran-2-yl]methanone
CID 10713712
(4-methoxyphenyl)-(2-phenyl-1-benzofuran-3-yl)methanone
CID 6613416
(3-ethyl-1-benzofuran-2-yl)-(4-hydroxyphenyl)methanone
CID 12573980
N-[2-(4-methoxybenzoyl)-1-benzofuran-3-yl]pentanamide
CID 4289355
ethyl 3-[(4-methoxybenzoyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 16560150
4-[(4-methoxyphenyl)sulfinylmethyl]benzoic acid
CID 60710231

Frequently Asked Questions

What is the IUPAC name of [3-[[(S)-(4-methoxyphenyl)sulfinyl]methyl]-1-benzofuran-2-yl]-phenylmethanone?
The IUPAC name of [3-[[(S)-(4-methoxyphenyl)sulfinyl]methyl]-1-benzofuran-2-yl]-phenylmethanone (CID 40512828) is [3-[[(S)-(4-methoxyphenyl)sulfinyl]methyl]-1-benzofuran-2-yl]-phenylmethanone.
What is the SMILES notation for [3-[[(S)-(4-methoxyphenyl)sulfinyl]methyl]-1-benzofuran-2-yl]-phenylmethanone?
The canonical SMILES for [3-[[(S)-(4-methoxyphenyl)sulfinyl]methyl]-1-benzofuran-2-yl]-phenylmethanone is COc1ccc([S@@](=O)Cc2c(C(=O)c3ccccc3)oc3ccccc23)cc1.
What is the InChIKey of [3-[[(S)-(4-methoxyphenyl)sulfinyl]methyl]-1-benzofuran-2-yl]-phenylmethanone?
The InChIKey is YCDOGXDQOSZSQQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C23H18O4S/c1-26-17-11-13-18(14-12-17)28(25)15-20-19-9-5-6-10-21(19)27-23(20)22(24)16-7-3-2-4-8-16/h2-14H,15H2,1H3/t28-/m0/s1.
What are the key properties of [3-[[(S)-(4-methoxyphenyl)sulfinyl]methyl]-1-benzofuran-2-yl]-phenylmethanone?
[3-[[(S)-(4-methoxyphenyl)sulfinyl]methyl]-1-benzofuran-2-yl]-phenylmethanone has a molecular weight of 390.46 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(S)-(4-methoxyphenyl)sulfinyl]methyl]-1-benzofuran-2-yl]-phenylmethanone is sourced from PubChem (CID 40512828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).