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

C27H23FO2S — CID 174586165

IUPAC1-[3-(4-fluorophenyl)prop-2-enylsulfonyl]-3,4,5,6-tetrahydrochrysene
SMILESO=S(=O)(CC=Cc1ccc(F)cc1)C1=CCCc2c1ccc1c2CCc2ccccc2-1
InChIInChI=1S/C27H23FO2S/c28-21-13-10-19(11-14-21)5-4-18-31(29,30)27-9-3-8-23-25-15-12-20-6-1-2-7-22(20)24(25)16-17-26(23)27/h1-2,4-7,9-11,13-14,16-17H,3,8,12,15,18H2
InChIKeyWNEGBWNYNOMHPA-UHFFFAOYSA-N
MW430.54 g/mol
LogP6.01
Rot. Bonds4

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

1-[3-(4-fluorophenyl)prop-2-enylsulfonyl]-3,4,5,6-tetrahydrochrysene (PubChem CID 174586165) has the molecular formula C27H23FO2S and a molecular weight of 430.54 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)prop-2-enylsulfonyl]-3,4,5,6-tetrahydrochrysene.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)prop-2-enylsulfonyl]-3,4,5,6-tetrahydrochrysene
PubChem CID174586165
Molecular FormulaC27H23FO2S
Molecular Weight430.54 g/mol
Exact Mass430.14
IUPAC Name1-[3-(4-fluorophenyl)prop-2-enylsulfonyl]-3,4,5,6-tetrahydrochrysene
SMILESO=S(=O)(CC=Cc1ccc(F)cc1)C1=CCCc2c1ccc1c2CCc2ccccc2-1
InChIInChI=1S/C27H23FO2S/c28-21-13-10-19(11-14-21)5-4-18-31(29,30)27-9-3-8-23-25-15-12-20-6-1-2-7-22(20)24(25)16-17-26(23)27/h1-2,4-7,9-11,13-14,16-17H,3,8,12,15,18H2
InChIKeyWNEGBWNYNOMHPA-UHFFFAOYSA-N
XLogP6.01
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-(3,4,5,6-tetrahydrochrysen-1-ylsulfonyl)prop-1-enyl]pyridine
CID 174601406
1-[3-[2-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]-3,4,5,6-tetrahydrochrysene
CID 174586170
isoindole-1,3-dione;1-phenyl-3,4,5,6-tetrahydrochrysene
CID 175314478
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
methyl 2-[(Z)-3-(4-fluorophenyl)prop-2-enyl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 177400727
2-(2-phenylethenyl)-1,2,3,4,5,6-hexahydrochrysene
CID 174446313
3,4,5,6-tetrahydro-2H-chrysen-1-one
CID 14148821
(6E)-6-[(4-fluorophenyl)methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one
CID 5396603
(E)-3-phenylprop-2-ene-1-sulfonyl fluoride
CID 87208395
2-[4-(4-fluorophenyl)phenyl]-3,4,5,6-tetrahydrochrysene;2-(2H-thiopyran-2-yl)acetic acid
CID 174451351

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)prop-2-enylsulfonyl]-3,4,5,6-tetrahydrochrysene?
The IUPAC name of 1-[3-(4-fluorophenyl)prop-2-enylsulfonyl]-3,4,5,6-tetrahydrochrysene (CID 174586165) is 1-[3-(4-fluorophenyl)prop-2-enylsulfonyl]-3,4,5,6-tetrahydrochrysene.
What is the SMILES notation for 1-[3-(4-fluorophenyl)prop-2-enylsulfonyl]-3,4,5,6-tetrahydrochrysene?
The canonical SMILES for 1-[3-(4-fluorophenyl)prop-2-enylsulfonyl]-3,4,5,6-tetrahydrochrysene is O=S(=O)(CC=Cc1ccc(F)cc1)C1=CCCc2c1ccc1c2CCc2ccccc2-1.
What is the InChIKey of 1-[3-(4-fluorophenyl)prop-2-enylsulfonyl]-3,4,5,6-tetrahydrochrysene?
The InChIKey is WNEGBWNYNOMHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FO2S/c28-21-13-10-19(11-14-21)5-4-18-31(29,30)27-9-3-8-23-25-15-12-20-6-1-2-7-22(20)24(25)16-17-26(23)27/h1-2,4-7,9-11,13-14,16-17H,3,8,12,15,18H2.
What are the key properties of 1-[3-(4-fluorophenyl)prop-2-enylsulfonyl]-3,4,5,6-tetrahydrochrysene?
1-[3-(4-fluorophenyl)prop-2-enylsulfonyl]-3,4,5,6-tetrahydrochrysene has a molecular weight of 430.54 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)prop-2-enylsulfonyl]-3,4,5,6-tetrahydrochrysene is sourced from PubChem (CID 174586165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).