1-[3-[2-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]-3,4,5,6-tetrahydrochrysene

C28H23F3O2S — CID 174586170

IUPAC1-[3-[2-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]-3,4,5,6-tetrahydrochrysene
SMILESO=S(=O)(CC=Cc1ccccc1C(F)(F)F)C1=CCCc2c1ccc1c2CCc2ccccc2-1
InChIInChI=1S/C28H23F3O2S/c29-28(30,31)26-12-4-2-8-20(26)9-6-18-34(32,33)27-13-5-11-22-24-15-14-19-7-1-3-10-21(19)23(24)16-17-25(22)27/h1-4,6-10,12-13,16-17H,5,11,14-15,18H2
InChIKeyAWNRJEGJWZKUIB-UHFFFAOYSA-N
MW480.55 g/mol
LogP6.89
Rot. Bonds4

About 1-[3-[2-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]-3,4,5,6-tetrahydrochrysene

1-[3-[2-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]-3,4,5,6-tetrahydrochrysene (PubChem CID 174586170) has the molecular formula C28H23F3O2S and a molecular weight of 480.55 g/mol. Its IUPAC name is 1-[3-[2-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]-3,4,5,6-tetrahydrochrysene.

Molecular Properties

Compound Name1-[3-[2-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]-3,4,5,6-tetrahydrochrysene
PubChem CID174586170
Molecular FormulaC28H23F3O2S
Molecular Weight480.55 g/mol
Exact Mass480.14
IUPAC Name1-[3-[2-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]-3,4,5,6-tetrahydrochrysene
SMILESO=S(=O)(CC=Cc1ccccc1C(F)(F)F)C1=CCCc2c1ccc1c2CCc2ccccc2-1
InChIInChI=1S/C28H23F3O2S/c29-28(30,31)26-12-4-2-8-20(26)9-6-18-34(32,33)27-13-5-11-22-24-15-14-19-7-1-3-10-21(19)23(24)16-17-25(22)27/h1-4,6-10,12-13,16-17H,5,11,14-15,18H2
InChIKeyAWNRJEGJWZKUIB-UHFFFAOYSA-N
XLogP6.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.55
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(4-fluorophenyl)prop-2-enylsulfonyl]-3,4,5,6-tetrahydrochrysene
CID 174586165
3-[3-(3,4,5,6-tetrahydrochrysen-1-ylsulfonyl)prop-1-enyl]pyridine
CID 174601406
1-[(Z)-prop-1-enyl]-2-(trifluoromethyl)benzene
CID 143260561
(E)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 54775943
(E)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-ol
CID 19876981
1-propyl-3,4,5,6-tetrahydrochrysene
CID 174923290
2-(3,4,5,6-tetrahydrochrysen-1-ylmethyl)isoindole-1,3-dione
CID 174304222
3,4-dihydronaphthalene-1-sulfonyl chloride
CID 54105806
[(E)-4-[2-(trifluoromethyl)phenyl]but-3-enyl] formate
CID 173173566
isoindole-1,3-dione;1-phenyl-3,4,5,6-tetrahydrochrysene
CID 175314478
(Z)-2-[2-(trifluoromethyl)phenyl]ethenesulfonyl chloride
CID 117265967
3,4,5,6-tetrahydro-2H-chrysen-1-one
CID 14148821

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]-3,4,5,6-tetrahydrochrysene?
The IUPAC name of 1-[3-[2-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]-3,4,5,6-tetrahydrochrysene (CID 174586170) is 1-[3-[2-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]-3,4,5,6-tetrahydrochrysene.
What is the SMILES notation for 1-[3-[2-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]-3,4,5,6-tetrahydrochrysene?
The canonical SMILES for 1-[3-[2-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]-3,4,5,6-tetrahydrochrysene is O=S(=O)(CC=Cc1ccccc1C(F)(F)F)C1=CCCc2c1ccc1c2CCc2ccccc2-1.
What is the InChIKey of 1-[3-[2-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]-3,4,5,6-tetrahydrochrysene?
The InChIKey is AWNRJEGJWZKUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3O2S/c29-28(30,31)26-12-4-2-8-20(26)9-6-18-34(32,33)27-13-5-11-22-24-15-14-19-7-1-3-10-21(19)23(24)16-17-25(22)27/h1-4,6-10,12-13,16-17H,5,11,14-15,18H2.
What are the key properties of 1-[3-[2-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]-3,4,5,6-tetrahydrochrysene?
1-[3-[2-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]-3,4,5,6-tetrahydrochrysene has a molecular weight of 480.55 g/mol, XLogP of 6.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]-3,4,5,6-tetrahydrochrysene is sourced from PubChem (CID 174586170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).