1-[2-hydroxy-3-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-3-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol

C34H34O6S2 — CID 122383674

IUPAC1-[2-hydroxy-3-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-3-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCS(=O)(=O)c1ccc(-c2cc3c(c(-c4c(O)c(-c5ccc(S(C)(=O)=O)cc5)cc5c4CCCC5)c2O)CCCC3)cc1
InChIInChI=1S/C34H34O6S2/c1-41(37,38)25-15-11-21(12-16-25)29-19-23-7-3-5-9-27(23)31(33(29)35)32-28-10-6-4-8-24(28)20-30(34(32)36)22-13-17-26(18-14-22)42(2,39)40/h11-20,35-36H,3-10H2,1-2H3
InChIKeyGADBGUZVRJFHIK-UHFFFAOYSA-N
MW602.77 g/mol
LogP6.66
Rot. Bonds5

About 1-[2-hydroxy-3-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-3-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol

1-[2-hydroxy-3-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-3-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 122383674) has the molecular formula C34H34O6S2 and a molecular weight of 602.77 g/mol. Its IUPAC name is 1-[2-hydroxy-3-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-3-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name1-[2-hydroxy-3-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-3-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID122383674
Molecular FormulaC34H34O6S2
Molecular Weight602.77 g/mol
Exact Mass602.18
IUPAC Name1-[2-hydroxy-3-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-3-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCS(=O)(=O)c1ccc(-c2cc3c(c(-c4c(O)c(-c5ccc(S(C)(=O)=O)cc5)cc5c4CCCC5)c2O)CCCC3)cc1
InChIInChI=1S/C34H34O6S2/c1-41(37,38)25-15-11-21(12-16-25)29-19-23-7-3-5-9-27(23)31(33(29)35)32-28-10-6-4-8-24(28)20-30(34(32)36)22-13-17-26(18-14-22)42(2,39)40/h11-20,35-36H,3-10H2,1-2H3
InChIKeyGADBGUZVRJFHIK-UHFFFAOYSA-N
XLogP6.66
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.77
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-tert-butylphenyl)-1-[3-(4-tert-butylphenyl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 122383670
5-methyl-6,7-diphenyl-1,2,3,4-tetrahydronaphthalene
CID 170671649
4-methylsulfonyl-N-(5,6,7,8-tetrahydronaphthalen-2-yl)benzamide
CID 141069790
1,2-dimethyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
CID 22917478
CID 123134100
CID 123134100
5-(5-hydroxypentyl)-6-(4-methylsulfonylphenyl)-8,9-dihydro-7H-benzo[7]annulen-4-ol
CID 142793507
1,1,1-trifluoro-N-[13-oxo-10,16-bis(4-phenylphenyl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-13-yl]methanesulfonamide
CID 102260622
2-(4-methylsulfonylphenyl)-5-nitrophenol
CID 139699309
7-hydroxy-2,3,4,5-tetrahydro-1H-cyclohepta[a]anthracene-8,13-dione
CID 15883466
9-(4-nitrophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene
CID 15325074
4-methyl-1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)benzene
CID 126737250
3-hydroxy-4-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalene-2-carbaldehyde
CID 89381812

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-3-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol?
The IUPAC name of 1-[2-hydroxy-3-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-3-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol (CID 122383674) is 1-[2-hydroxy-3-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-3-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol.
What is the SMILES notation for 1-[2-hydroxy-3-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-3-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol?
The canonical SMILES for 1-[2-hydroxy-3-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-3-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol is CS(=O)(=O)c1ccc(-c2cc3c(c(-c4c(O)c(-c5ccc(S(C)(=O)=O)cc5)cc5c4CCCC5)c2O)CCCC3)cc1.
What is the InChIKey of 1-[2-hydroxy-3-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-3-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol?
The InChIKey is GADBGUZVRJFHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34O6S2/c1-41(37,38)25-15-11-21(12-16-25)29-19-23-7-3-5-9-27(23)31(33(29)35)32-28-10-6-4-8-24(28)20-30(34(32)36)22-13-17-26(18-14-22)42(2,39)40/h11-20,35-36H,3-10H2,1-2H3.
What are the key properties of 1-[2-hydroxy-3-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-3-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol?
1-[2-hydroxy-3-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-3-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 602.77 g/mol, XLogP of 6.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-3-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 122383674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).