6-methoxy-2-methylsulfonylnaphthalene-1-carbaldehyde

C13H12O4S — CID 141001617

IUPAC6-methoxy-2-methylsulfonylnaphthalene-1-carbaldehyde
SMILESCOc1ccc2c(C=O)c(S(C)(=O)=O)ccc2c1
InChIInChI=1S/C13H12O4S/c1-17-10-4-5-11-9(7-10)3-6-13(12(11)8-14)18(2,15)16/h3-8H,1-2H3
InChIKeyQWZXLNNUOJKGSB-UHFFFAOYSA-N
MW264.30 g/mol
LogP2.06
Rot. Bonds3

About 6-methoxy-2-methylsulfonylnaphthalene-1-carbaldehyde

6-methoxy-2-methylsulfonylnaphthalene-1-carbaldehyde (PubChem CID 141001617) has the molecular formula C13H12O4S and a molecular weight of 264.30 g/mol. Its IUPAC name is 6-methoxy-2-methylsulfonylnaphthalene-1-carbaldehyde.

Molecular Properties

Compound Name6-methoxy-2-methylsulfonylnaphthalene-1-carbaldehyde
PubChem CID141001617
Molecular FormulaC13H12O4S
Molecular Weight264.30 g/mol
Exact Mass264.05
IUPAC Name6-methoxy-2-methylsulfonylnaphthalene-1-carbaldehyde
SMILESCOc1ccc2c(C=O)c(S(C)(=O)=O)ccc2c1
InChIInChI=1S/C13H12O4S/c1-17-10-4-5-11-9(7-10)3-6-13(12(11)8-14)18(2,15)16/h3-8H,1-2H3
InChIKeyQWZXLNNUOJKGSB-UHFFFAOYSA-N
XLogP2.06
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethoxynaphthalene-1-carbaldehyde
CID 12583354
7,20-dimethoxyhexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaene
CID 58411039
2,7-dimethoxy-6-methylsulfonylnaphthalene-1-carbaldehyde
CID 130391944
2-iodo-4-methoxy-1-methylsulfonylbenzene
CID 122362550
2-chloro-7-methoxy-4-methylquinoline-3-carbaldehyde
CID 84628269
4-methoxy-1-methyl-2-methylsulfonylbenzene
CID 20773204
1,2-difluoro-7-methoxyphenanthrene-3-carbaldehyde
CID 167713797
3-cyclopropyl-6-methoxy-2-phenylnaphthalene-1-carbaldehyde
CID 142686334
2,8-dimethoxy-11H-benzo[b]fluorene-10-carbaldehyde
CID 20616848
2,6-dimethoxy-1-methylnaphthalene
CID 68950467
1-fluoro-4-methoxy-2-methylsulfonylbenzene
CID 69311916
6-methoxy-1H-indole-2,3-dicarbaldehyde
CID 89262984

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-methylsulfonylnaphthalene-1-carbaldehyde?
The IUPAC name of 6-methoxy-2-methylsulfonylnaphthalene-1-carbaldehyde (CID 141001617) is 6-methoxy-2-methylsulfonylnaphthalene-1-carbaldehyde.
What is the SMILES notation for 6-methoxy-2-methylsulfonylnaphthalene-1-carbaldehyde?
The canonical SMILES for 6-methoxy-2-methylsulfonylnaphthalene-1-carbaldehyde is COc1ccc2c(C=O)c(S(C)(=O)=O)ccc2c1.
What is the InChIKey of 6-methoxy-2-methylsulfonylnaphthalene-1-carbaldehyde?
The InChIKey is QWZXLNNUOJKGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4S/c1-17-10-4-5-11-9(7-10)3-6-13(12(11)8-14)18(2,15)16/h3-8H,1-2H3.
What are the key properties of 6-methoxy-2-methylsulfonylnaphthalene-1-carbaldehyde?
6-methoxy-2-methylsulfonylnaphthalene-1-carbaldehyde has a molecular weight of 264.30 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-methylsulfonylnaphthalene-1-carbaldehyde is sourced from PubChem (CID 141001617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).