4-(3-quinolin-2-ylsulfonylprop-1-enyl)phenol;1,2,3,4-tetrahydrochrysene

C36H31NO3S — CID 174337159

IUPAC4-(3-quinolin-2-ylsulfonylprop-1-enyl)phenol;1,2,3,4-tetrahydrochrysene
SMILESO=S(=O)(CC=Cc1ccc(O)cc1)c1ccc2ccccc2n1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H15NO3S.C18H16/c20-16-10-7-14(8-11-16)4-3-13-23(21,22)18-12-9-15-5-1-2-6-17(15)19-18;1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12,20H,13H2;1,3,5,7,9-12H,2,4,6,8H2
InChIKeyQMELANBYBMVDFH-UHFFFAOYSA-N
MW557.72 g/mol
LogP8.30
Rot. Bonds4

About 4-(3-quinolin-2-ylsulfonylprop-1-enyl)phenol;1,2,3,4-tetrahydrochrysene

4-(3-quinolin-2-ylsulfonylprop-1-enyl)phenol;1,2,3,4-tetrahydrochrysene (PubChem CID 174337159) has the molecular formula C36H31NO3S and a molecular weight of 557.72 g/mol. Its IUPAC name is 4-(3-quinolin-2-ylsulfonylprop-1-enyl)phenol;1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Name4-(3-quinolin-2-ylsulfonylprop-1-enyl)phenol;1,2,3,4-tetrahydrochrysene
PubChem CID174337159
Molecular FormulaC36H31NO3S
Molecular Weight557.72 g/mol
Exact Mass557.20
IUPAC Name4-(3-quinolin-2-ylsulfonylprop-1-enyl)phenol;1,2,3,4-tetrahydrochrysene
SMILESO=S(=O)(CC=Cc1ccc(O)cc1)c1ccc2ccccc2n1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H15NO3S.C18H16/c20-16-10-7-14(8-11-16)4-3-13-23(21,22)18-12-9-15-5-1-2-6-17(15)19-18;1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12,20H,13H2;1,3,5,7,9-12H,2,4,6,8H2
InChIKeyQMELANBYBMVDFH-UHFFFAOYSA-N
XLogP8.30
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.72
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(4-Methoxyphenyl)sulfonyl-4-methylbenzo[h]quinoline
CID 337822
4-(2-Propan-2-ylquinolin-3-yl)sulfonylphenol
CID 10381793
(2-Naphthalen-2-ylquinolin-4-yl) 4-methylbenzenesulfonate
CID 18403980
4-[10-[4-(2-Undecylquinolin-4-yl)phenyl]anthracen-9-yl]phenol
CID 150598990
2-[1-(2-Hydroxy-3,5-dimethylphenyl)-3,5,5-trimethylhexyl]-4,6-dimethylphenol;2-(tribromomethylsulfonyl)quinoline
CID 160018318
Phenyl 2-(4-methylquinolin-2-yl)sulfanylethanesulfonate
CID 29957240
Phenyl 2-quinolin-2-ylsulfanylethanesulfonate
CID 40661632
3,5-Dimethyl-4-[4-methyl-6-(methylsulfonylmethyl)quinolin-2-yl]phenol
CID 170504814
4-(3-Quinolin-2-ylsulfonylprop-1-enyl)phenol
CID 174337160
6-[(4-Methylphenyl)sulfonylmethyl]phenanthridin-8-ol
CID 177570486

Frequently Asked Questions

What is the IUPAC name of 4-(3-quinolin-2-ylsulfonylprop-1-enyl)phenol;1,2,3,4-tetrahydrochrysene?
The IUPAC name of 4-(3-quinolin-2-ylsulfonylprop-1-enyl)phenol;1,2,3,4-tetrahydrochrysene (CID 174337159) is 4-(3-quinolin-2-ylsulfonylprop-1-enyl)phenol;1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for 4-(3-quinolin-2-ylsulfonylprop-1-enyl)phenol;1,2,3,4-tetrahydrochrysene?
The canonical SMILES for 4-(3-quinolin-2-ylsulfonylprop-1-enyl)phenol;1,2,3,4-tetrahydrochrysene is O=S(=O)(CC=Cc1ccc(O)cc1)c1ccc2ccccc2n1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3.
What is the InChIKey of 4-(3-quinolin-2-ylsulfonylprop-1-enyl)phenol;1,2,3,4-tetrahydrochrysene?
The InChIKey is QMELANBYBMVDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3S.C18H16/c20-16-10-7-14(8-11-16)4-3-13-23(21,22)18-12-9-15-5-1-2-6-17(15)19-18;1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12,20H,13H2;1,3,5,7,9-12H,2,4,6,8H2.
What are the key properties of 4-(3-quinolin-2-ylsulfonylprop-1-enyl)phenol;1,2,3,4-tetrahydrochrysene?
4-(3-quinolin-2-ylsulfonylprop-1-enyl)phenol;1,2,3,4-tetrahydrochrysene has a molecular weight of 557.72 g/mol, XLogP of 8.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-quinolin-2-ylsulfonylprop-1-enyl)phenol;1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174337159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).