2-(chloromethylsulfonyl)-3,4-dihydro-1H-isoquinolin-7-ol

C10H12ClNO3S — CID 63665780

IUPAC2-(chloromethylsulfonyl)-3,4-dihydro-1H-isoquinolin-7-ol
SMILESO=S(=O)(CCl)N1CCc2ccc(O)cc2C1
InChIInChI=1S/C10H12ClNO3S/c11-7-16(14,15)12-4-3-8-1-2-10(13)5-9(8)6-12/h1-2,5,13H,3-4,6-7H2
InChIKeySEBAPJXYAJWVJX-UHFFFAOYSA-N
MW261.73 g/mol
LogP1.28
Rot. Bonds2

About 2-(chloromethylsulfonyl)-3,4-dihydro-1H-isoquinolin-7-ol

2-(chloromethylsulfonyl)-3,4-dihydro-1H-isoquinolin-7-ol (PubChem CID 63665780) has the molecular formula C10H12ClNO3S and a molecular weight of 261.73 g/mol. Its IUPAC name is 2-(chloromethylsulfonyl)-3,4-dihydro-1H-isoquinolin-7-ol.

Molecular Properties

Compound Name2-(chloromethylsulfonyl)-3,4-dihydro-1H-isoquinolin-7-ol
PubChem CID63665780
Molecular FormulaC10H12ClNO3S
Molecular Weight261.73 g/mol
Exact Mass261.02
IUPAC Name2-(chloromethylsulfonyl)-3,4-dihydro-1H-isoquinolin-7-ol
SMILESO=S(=O)(CCl)N1CCc2ccc(O)cc2C1
InChIInChI=1S/C10H12ClNO3S/c11-7-16(14,15)12-4-3-8-1-2-10(13)5-9(8)6-12/h1-2,5,13H,3-4,6-7H2
InChIKeySEBAPJXYAJWVJX-UHFFFAOYSA-N
XLogP1.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethylsulfonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 55246587
5-(chloromethylsulfonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 63666976
2-[(4-fluorosulfonyloxyphenyl)methyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline
CID 154873216
2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 896528
2-(3-chloropropylsulfonyl)-3,4-dihydro-1H-isoquinoline
CID 28704624
3-[(E)-4-(7-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)but-2-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol
CID 166186847
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926546
1-(4-chlorophenyl)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide
CID 16926614
2-phosphanyl-3,4-dihydro-1H-isoquinolin-6-ol
CID 59950877
cyclopentyl-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 47180816
(NE)-N-[2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2R)-oxolan-2-yl]ethylidene]hydroxylamine
CID 172951141
N-[2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-cyclopropylethyl]-N-hydroxyformamide
CID 16661250

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethylsulfonyl)-3,4-dihydro-1H-isoquinolin-7-ol?
The IUPAC name of 2-(chloromethylsulfonyl)-3,4-dihydro-1H-isoquinolin-7-ol (CID 63665780) is 2-(chloromethylsulfonyl)-3,4-dihydro-1H-isoquinolin-7-ol.
What is the SMILES notation for 2-(chloromethylsulfonyl)-3,4-dihydro-1H-isoquinolin-7-ol?
The canonical SMILES for 2-(chloromethylsulfonyl)-3,4-dihydro-1H-isoquinolin-7-ol is O=S(=O)(CCl)N1CCc2ccc(O)cc2C1.
What is the InChIKey of 2-(chloromethylsulfonyl)-3,4-dihydro-1H-isoquinolin-7-ol?
The InChIKey is SEBAPJXYAJWVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3S/c11-7-16(14,15)12-4-3-8-1-2-10(13)5-9(8)6-12/h1-2,5,13H,3-4,6-7H2.
What are the key properties of 2-(chloromethylsulfonyl)-3,4-dihydro-1H-isoquinolin-7-ol?
2-(chloromethylsulfonyl)-3,4-dihydro-1H-isoquinolin-7-ol has a molecular weight of 261.73 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethylsulfonyl)-3,4-dihydro-1H-isoquinolin-7-ol is sourced from PubChem (CID 63665780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).