(1R,2S)-6-methyl-1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethyl)phenyl]-2-phenyl-1,2,3,4-tetrahydronaphthalene

C28H23F9O2S — CID 162134547

IUPAC(1R,2S)-6-methyl-1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethyl)phenyl]-2-phenyl-1,2,3,4-tetrahydronaphthalene
SMILESCc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(CS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C28H23F9O2S/c1-17-7-13-23-21(15-17)12-14-22(19-5-3-2-4-6-19)24(23)20-10-8-18(9-11-20)16-40(38,39)28(36,37)26(31,32)25(29,30)27(33,34)35/h2-11,13,15,22,24H,12,14,16H2,1H3/t22-,24+/m1/s1
InChIKeyRDSFHOLKUBCAGO-VWNXMTODSA-N
MW594.54 g/mol
LogP8.20
Rot. Bonds7

About (1R,2S)-6-methyl-1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethyl)phenyl]-2-phenyl-1,2,3,4-tetrahydronaphthalene

(1R,2S)-6-methyl-1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethyl)phenyl]-2-phenyl-1,2,3,4-tetrahydronaphthalene (PubChem CID 162134547) has the molecular formula C28H23F9O2S and a molecular weight of 594.54 g/mol. Its IUPAC name is (1R,2S)-6-methyl-1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethyl)phenyl]-2-phenyl-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name(1R,2S)-6-methyl-1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethyl)phenyl]-2-phenyl-1,2,3,4-tetrahydronaphthalene
PubChem CID162134547
Molecular FormulaC28H23F9O2S
Molecular Weight594.54 g/mol
Exact Mass594.13
IUPAC Name(1R,2S)-6-methyl-1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethyl)phenyl]-2-phenyl-1,2,3,4-tetrahydronaphthalene
SMILESCc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(CS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C28H23F9O2S/c1-17-7-13-23-21(15-17)12-14-22(19-5-3-2-4-6-19)24(23)20-10-8-18(9-11-20)16-40(38,39)28(36,37)26(31,32)25(29,30)27(33,34)35/h2-11,13,15,22,24H,12,14,16H2,1H3/t22-,24+/m1/s1
InChIKeyRDSFHOLKUBCAGO-VWNXMTODSA-N
XLogP8.20
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.54
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (1R,2S)-6-methyl-1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethyl)phenyl]-2-phenyl-1,2,3,4-tetrahydronaphthalene with MolForge

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Related Compounds

[4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 142367521
(1S,2S)-1,6-dimethyl-2-phenyl-1,2,3,4-tetrahydronaphthalene
CID 170728886
[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl] trifluoromethanesulfonate
CID 164923584
ethyl 3-hydroxy-3-methyl-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanoate
CID 159195269
2-[3-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutylidene]acetic acid
CID 158870412
1-bromo-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentan-2-ol
CID 159211827
4-(6-tert-butyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenol
CID 172797617
(5R,6S)-5-(4-tert-butylphenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 169315914
[4-[(1R)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] acetate
CID 146587686
(5R,6S)-5-[4-[2-(ethylamino)ethyl]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 139330652
(5S,6R)-6-phenyl-5-[4-(propylamino)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 146606440
2-[(6-methyl-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl)methylamino]acetic acid
CID 70166753

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-6-methyl-1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethyl)phenyl]-2-phenyl-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of (1R,2S)-6-methyl-1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethyl)phenyl]-2-phenyl-1,2,3,4-tetrahydronaphthalene (CID 162134547) is (1R,2S)-6-methyl-1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethyl)phenyl]-2-phenyl-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for (1R,2S)-6-methyl-1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethyl)phenyl]-2-phenyl-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for (1R,2S)-6-methyl-1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethyl)phenyl]-2-phenyl-1,2,3,4-tetrahydronaphthalene is Cc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(CS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of (1R,2S)-6-methyl-1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethyl)phenyl]-2-phenyl-1,2,3,4-tetrahydronaphthalene?
The InChIKey is RDSFHOLKUBCAGO-VWNXMTODSA-N. The full InChI is InChI=1S/C28H23F9O2S/c1-17-7-13-23-21(15-17)12-14-22(19-5-3-2-4-6-19)24(23)20-10-8-18(9-11-20)16-40(38,39)28(36,37)26(31,32)25(29,30)27(33,34)35/h2-11,13,15,22,24H,12,14,16H2,1H3/t22-,24+/m1/s1.
What are the key properties of (1R,2S)-6-methyl-1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethyl)phenyl]-2-phenyl-1,2,3,4-tetrahydronaphthalene?
(1R,2S)-6-methyl-1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethyl)phenyl]-2-phenyl-1,2,3,4-tetrahydronaphthalene has a molecular weight of 594.54 g/mol, XLogP of 8.20, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-6-methyl-1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethyl)phenyl]-2-phenyl-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 162134547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).