1-(benzenesulfonyl)-5,6-dimethoxy-4-phenylsulfanyl-1,2,3,4-tetrahydronaphthalene

C24H24O4S2 — CID 10993893

IUPAC1-(benzenesulfonyl)-5,6-dimethoxy-4-phenylsulfanyl-1,2,3,4-tetrahydronaphthalene
SMILESCOc1ccc2c(c1OC)C(Sc1ccccc1)CCC2S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H24O4S2/c1-27-20-14-13-19-22(30(25,26)18-11-7-4-8-12-18)16-15-21(23(19)24(20)28-2)29-17-9-5-3-6-10-17/h3-14,21-22H,15-16H2,1-2H3
InChIKeyQBQLIUGIYBTQGX-UHFFFAOYSA-N
MW440.59 g/mol
LogP5.85
Rot. Bonds6

About 1-(benzenesulfonyl)-5,6-dimethoxy-4-phenylsulfanyl-1,2,3,4-tetrahydronaphthalene

1-(benzenesulfonyl)-5,6-dimethoxy-4-phenylsulfanyl-1,2,3,4-tetrahydronaphthalene (PubChem CID 10993893) has the molecular formula C24H24O4S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5,6-dimethoxy-4-phenylsulfanyl-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5,6-dimethoxy-4-phenylsulfanyl-1,2,3,4-tetrahydronaphthalene
PubChem CID10993893
Molecular FormulaC24H24O4S2
Molecular Weight440.59 g/mol
Exact Mass440.11
IUPAC Name1-(benzenesulfonyl)-5,6-dimethoxy-4-phenylsulfanyl-1,2,3,4-tetrahydronaphthalene
SMILESCOc1ccc2c(c1OC)C(Sc1ccccc1)CCC2S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H24O4S2/c1-27-20-14-13-19-22(30(25,26)18-11-7-4-8-12-18)16-15-21(23(19)24(20)28-2)29-17-9-5-3-6-10-17/h3-14,21-22H,15-16H2,1-2H3
InChIKeyQBQLIUGIYBTQGX-UHFFFAOYSA-N
XLogP5.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-(benzenesulfonyl)-2-methoxybicyclo[4.2.0]octa-1(6),2,4-triene
CID 102056354
3-(benzenesulfonyl)-4,7-dimethoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 22092110
3-(benzenesulfonyl)-1,1-dihydroxy-5-methoxy-2,3-dihydro-1-benzothiophene
CID 70000074
(3S)-5,6-dimethoxy-3-phenyl-3,4-dihydro-2H-naphthalen-1-one
CID 129365943
7,8-dimethoxy-5-phenylsulfanyl-1,3,4,5-tetrahydro-2-benzazepine-2-carbaldehyde
CID 11405173
(1R,2S)-2-bromo-1-(2,3,4-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene
CID 134940287
(2R,3S,5S)-3-(benzenesulfonyl)-2-(2,4-dimethoxyphenyl)-5-phenyloxolane
CID 100944584
6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3-phenylsulfanyl-3H-isoindol-1-one
CID 135010365
1-cyclopropyl-2,3-dimethoxybenzene
CID 22923325
6,7-dimethoxy-1-methyl-5-phenyl-4,4a,5,9b-tetrahydro-3H-indeno[1,2-b]pyridin-2-one
CID 22767399
(2-cyano-6-methoxyphenyl) benzenesulfonate
CID 91680043
5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
CID 10561783

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5,6-dimethoxy-4-phenylsulfanyl-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 1-(benzenesulfonyl)-5,6-dimethoxy-4-phenylsulfanyl-1,2,3,4-tetrahydronaphthalene (CID 10993893) is 1-(benzenesulfonyl)-5,6-dimethoxy-4-phenylsulfanyl-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 1-(benzenesulfonyl)-5,6-dimethoxy-4-phenylsulfanyl-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 1-(benzenesulfonyl)-5,6-dimethoxy-4-phenylsulfanyl-1,2,3,4-tetrahydronaphthalene is COc1ccc2c(c1OC)C(Sc1ccccc1)CCC2S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-5,6-dimethoxy-4-phenylsulfanyl-1,2,3,4-tetrahydronaphthalene?
The InChIKey is QBQLIUGIYBTQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O4S2/c1-27-20-14-13-19-22(30(25,26)18-11-7-4-8-12-18)16-15-21(23(19)24(20)28-2)29-17-9-5-3-6-10-17/h3-14,21-22H,15-16H2,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-5,6-dimethoxy-4-phenylsulfanyl-1,2,3,4-tetrahydronaphthalene?
1-(benzenesulfonyl)-5,6-dimethoxy-4-phenylsulfanyl-1,2,3,4-tetrahydronaphthalene has a molecular weight of 440.59 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5,6-dimethoxy-4-phenylsulfanyl-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 10993893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).