(1S,2S,4R)-6,7-dimethoxy-4-methyl-2-(4-methylphenyl)sulfonyl-1-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalene

C32H32O4S — CID 139047862

IUPAC(1S,2S,4R)-6,7-dimethoxy-4-methyl-2-(4-methylphenyl)sulfonyl-1-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalene
SMILESCOc1cc2c(cc1OC)[C@H](C)C[C@H](S(=O)(=O)c1ccc(C)cc1)[C@H]2c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C32H32O4S/c1-21-10-16-26(17-11-21)37(33,34)31-18-22(2)27-19-29(35-3)30(36-4)20-28(27)32(31)25-14-12-24(13-15-25)23-8-6-5-7-9-23/h5-17,19-20,22,31-32H,18H2,1-4H3/t22-,31+,32+/m1/s1
InChIKeyDCVCWAPBXRSVSV-PDXWSVEKSA-N
MW512.67 g/mol
LogP7.16
Rot. Bonds6

About (1S,2S,4R)-6,7-dimethoxy-4-methyl-2-(4-methylphenyl)sulfonyl-1-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalene

(1S,2S,4R)-6,7-dimethoxy-4-methyl-2-(4-methylphenyl)sulfonyl-1-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 139047862) has the molecular formula C32H32O4S and a molecular weight of 512.67 g/mol. Its IUPAC name is (1S,2S,4R)-6,7-dimethoxy-4-methyl-2-(4-methylphenyl)sulfonyl-1-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name(1S,2S,4R)-6,7-dimethoxy-4-methyl-2-(4-methylphenyl)sulfonyl-1-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalene
PubChem CID139047862
Molecular FormulaC32H32O4S
Molecular Weight512.67 g/mol
Exact Mass512.20
IUPAC Name(1S,2S,4R)-6,7-dimethoxy-4-methyl-2-(4-methylphenyl)sulfonyl-1-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalene
SMILESCOc1cc2c(cc1OC)[C@H](C)C[C@H](S(=O)(=O)c1ccc(C)cc1)[C@H]2c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C32H32O4S/c1-21-10-16-26(17-11-21)37(33,34)31-18-22(2)27-19-29(35-3)30(36-4)20-28(27)32(31)25-14-12-24(13-15-25)23-8-6-5-7-9-23/h5-17,19-20,22,31-32H,18H2,1-4H3/t22-,31+,32+/m1/s1
InChIKeyDCVCWAPBXRSVSV-PDXWSVEKSA-N
XLogP7.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.67
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,2-Difluoro-4-(3,4-dimethoxypheny)-5-[4(methylsulfonyl)phenyl]benzene
CID 10668927
3-(3,4-Dimethoxyphenyl)-1,2-difluoro-4-(4-methylsulfonylphenyl)benzene
CID 44394285
1-[(3,5-Difluorophenyl)methyl]-4,5-dimethoxy-2-(4-methylsulfonylphenyl)benzene
CID 10295501
2-(4''-Methanesulfonyl-biphenyl-2-yl)-6-methoxy-naphthalene
CID 44383630
2-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(6-methoxynaphthalen-2-yl)but-1-enyl]-6-methoxynaphthalene
CID 135055880
5-[2-[4-[2-[2-[4-Fluoro-3-(4-methylphenyl)sulfinylphenyl]ethyl]-4-methoxyphenyl]-3-methoxycyclohexyl]ethyl]-2-methoxyphenol
CID 164670874
(1R)-1-(4-fluorophenyl)-5,6-dimethoxy-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-indene
CID 168328366
(4aS,8aR)-4-(benzenesulfonyl)-6-(2-fluorophenyl)-3-(4-methoxyphenyl)-7-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
CID 68352168
(4aS,8aR)-7-(benzenesulfonyl)-3-(2-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
CID 68352228
2-[1,1-Bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-6-methoxynaphthalene
CID 75040698
4-(benzenesulfonyl)-6-(2-fluorophenyl)-3-(4-methoxyphenyl)-7-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
CID 77466081
(3S,4aS,6S,8aR)-4-(benzenesulfonyl)-6-(2-fluorophenyl)-3-(4-methoxyphenyl)-7-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
CID 89910201

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-6,7-dimethoxy-4-methyl-2-(4-methylphenyl)sulfonyl-1-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of (1S,2S,4R)-6,7-dimethoxy-4-methyl-2-(4-methylphenyl)sulfonyl-1-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalene (CID 139047862) is (1S,2S,4R)-6,7-dimethoxy-4-methyl-2-(4-methylphenyl)sulfonyl-1-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for (1S,2S,4R)-6,7-dimethoxy-4-methyl-2-(4-methylphenyl)sulfonyl-1-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for (1S,2S,4R)-6,7-dimethoxy-4-methyl-2-(4-methylphenyl)sulfonyl-1-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalene is COc1cc2c(cc1OC)[C@H](C)C[C@H](S(=O)(=O)c1ccc(C)cc1)[C@H]2c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (1S,2S,4R)-6,7-dimethoxy-4-methyl-2-(4-methylphenyl)sulfonyl-1-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalene?
The InChIKey is DCVCWAPBXRSVSV-PDXWSVEKSA-N. The full InChI is InChI=1S/C32H32O4S/c1-21-10-16-26(17-11-21)37(33,34)31-18-22(2)27-19-29(35-3)30(36-4)20-28(27)32(31)25-14-12-24(13-15-25)23-8-6-5-7-9-23/h5-17,19-20,22,31-32H,18H2,1-4H3/t22-,31+,32+/m1/s1.
What are the key properties of (1S,2S,4R)-6,7-dimethoxy-4-methyl-2-(4-methylphenyl)sulfonyl-1-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalene?
(1S,2S,4R)-6,7-dimethoxy-4-methyl-2-(4-methylphenyl)sulfonyl-1-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 512.67 g/mol, XLogP of 7.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-6,7-dimethoxy-4-methyl-2-(4-methylphenyl)sulfonyl-1-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139047862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).