2-[(4-fluorosulfonyloxyphenyl)methyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline

C16H16FNO4S — CID 154873216

IUPAC2-[(4-fluorosulfonyloxyphenyl)methyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(F)Oc1ccc(CN2CCc3ccc(O)cc3C2)cc1
InChIInChI=1S/C16H16FNO4S/c17-23(20,21)22-16-5-1-12(2-6-16)10-18-8-7-13-3-4-15(19)9-14(13)11-18/h1-6,9,19H,7-8,10-11H2
InChIKeyRLBYDJIVFRWQRT-UHFFFAOYSA-N
MW337.37 g/mol
LogP2.54
Rot. Bonds4

About 2-[(4-fluorosulfonyloxyphenyl)methyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline

2-[(4-fluorosulfonyloxyphenyl)methyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline (PubChem CID 154873216) has the molecular formula C16H16FNO4S and a molecular weight of 337.37 g/mol. Its IUPAC name is 2-[(4-fluorosulfonyloxyphenyl)methyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[(4-fluorosulfonyloxyphenyl)methyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline
PubChem CID154873216
Molecular FormulaC16H16FNO4S
Molecular Weight337.37 g/mol
Exact Mass337.08
IUPAC Name2-[(4-fluorosulfonyloxyphenyl)methyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(F)Oc1ccc(CN2CCc3ccc(O)cc3C2)cc1
InChIInChI=1S/C16H16FNO4S/c17-23(20,21)22-16-5-1-12(2-6-16)10-18-8-7-13-3-4-15(19)9-14(13)11-18/h1-6,9,19H,7-8,10-11H2
InChIKeyRLBYDJIVFRWQRT-UHFFFAOYSA-N
XLogP2.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-bromo-2-[(4-fluorosulfonyloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 154873244
3-[(4-fluorosulfonyloxyphenyl)methyl]-7-hydroxy-5-methyl-1,2,4,5-tetrahydro-3-benzazepine
CID 167760604
1-[(4-fluorosulfonyloxyphenyl)methyl]-4-(2-hydroxybenzoyl)piperazine
CID 154873219
2-(chloromethylsulfonyl)-3,4-dihydro-1H-isoquinolin-7-ol
CID 63665780
6-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline;7-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 160987946
4-[2-[4-[(4-fluorosulfonyloxyphenyl)methyl]piperazin-1-yl]ethyl]-1,4-oxazepane
CID 167982941
2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine
CID 39358153
N-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-7-amine
CID 175029304
2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 3353508
[2-[[4-[[benzyl(ethyl)amino]methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-7-yl] N-cyclohexylsulfamate
CID 123523334
2-benzyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-ol
CID 24953254
2-benzyl-7-[2-(2,3-dihydroindol-1-yl)ethoxy]-3,4-dihydro-1H-isoquinoline
CID 141038257

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorosulfonyloxyphenyl)methyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[(4-fluorosulfonyloxyphenyl)methyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline (CID 154873216) is 2-[(4-fluorosulfonyloxyphenyl)methyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[(4-fluorosulfonyloxyphenyl)methyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[(4-fluorosulfonyloxyphenyl)methyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline is O=S(=O)(F)Oc1ccc(CN2CCc3ccc(O)cc3C2)cc1.
What is the InChIKey of 2-[(4-fluorosulfonyloxyphenyl)methyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is RLBYDJIVFRWQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO4S/c17-23(20,21)22-16-5-1-12(2-6-16)10-18-8-7-13-3-4-15(19)9-14(13)11-18/h1-6,9,19H,7-8,10-11H2.
What are the key properties of 2-[(4-fluorosulfonyloxyphenyl)methyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline?
2-[(4-fluorosulfonyloxyphenyl)methyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 337.37 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorosulfonyloxyphenyl)methyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 154873216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).