2,7-dimethoxy-6-methylsulfonylnaphthalene-1-carbaldehyde

C14H14O5S — CID 130391944

IUPAC2,7-dimethoxy-6-methylsulfonylnaphthalene-1-carbaldehyde
SMILESCOc1cc2c(C=O)c(OC)ccc2cc1S(C)(=O)=O
InChIInChI=1S/C14H14O5S/c1-18-12-5-4-9-6-14(20(3,16)17)13(19-2)7-10(9)11(12)8-15/h4-8H,1-3H3
InChIKeyHILFCWGPZRQFQU-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.07
Rot. Bonds4

About 2,7-dimethoxy-6-methylsulfonylnaphthalene-1-carbaldehyde

2,7-dimethoxy-6-methylsulfonylnaphthalene-1-carbaldehyde (PubChem CID 130391944) has the molecular formula C14H14O5S and a molecular weight of 294.33 g/mol. Its IUPAC name is 2,7-dimethoxy-6-methylsulfonylnaphthalene-1-carbaldehyde.

Molecular Properties

Compound Name2,7-dimethoxy-6-methylsulfonylnaphthalene-1-carbaldehyde
PubChem CID130391944
Molecular FormulaC14H14O5S
Molecular Weight294.33 g/mol
Exact Mass294.06
IUPAC Name2,7-dimethoxy-6-methylsulfonylnaphthalene-1-carbaldehyde
SMILESCOc1cc2c(C=O)c(OC)ccc2cc1S(C)(=O)=O
InChIInChI=1S/C14H14O5S/c1-18-12-5-4-9-6-14(20(3,16)17)13(19-2)7-10(9)11(12)8-15/h4-8H,1-3H3
InChIKeyHILFCWGPZRQFQU-UHFFFAOYSA-N
XLogP2.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethoxynaphthalene-1-carbaldehyde
CID 12583354
N-(5-formyl-6-methoxynaphthalen-2-yl)methanesulfonamide
CID 130392131
6-methoxy-2-methylsulfonylnaphthalene-1-carbaldehyde
CID 141001617
2-methoxy-6-methylsulfinylnaphthalene-1-carbaldehyde
CID 145071221
(1-formyl-6,7-dimethoxynaphthalen-2-yl)boronic acid
CID 18399681
1-formyl-6,7-dimethoxynaphthalene-2-carbonitrile
CID 130385244
2,4-dimethoxybenzene-1,3-dicarbaldehyde
CID 11615337
7-methoxyisoquinoline-8-carbaldehyde
CID 82573729
(E)-3-(5-formyl-6-methoxynaphthalen-2-yl)prop-2-enoic acid
CID 155369741
3-chloro-2,6-dimethoxybenzaldehyde
CID 15414486
6-methoxy-5-methylnaphthalene-2-carbaldehyde
CID 58518906
2-methoxy-4-methyl-1-methylsulfonylbenzene
CID 23546847

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethoxy-6-methylsulfonylnaphthalene-1-carbaldehyde?
The IUPAC name of 2,7-dimethoxy-6-methylsulfonylnaphthalene-1-carbaldehyde (CID 130391944) is 2,7-dimethoxy-6-methylsulfonylnaphthalene-1-carbaldehyde.
What is the SMILES notation for 2,7-dimethoxy-6-methylsulfonylnaphthalene-1-carbaldehyde?
The canonical SMILES for 2,7-dimethoxy-6-methylsulfonylnaphthalene-1-carbaldehyde is COc1cc2c(C=O)c(OC)ccc2cc1S(C)(=O)=O.
What is the InChIKey of 2,7-dimethoxy-6-methylsulfonylnaphthalene-1-carbaldehyde?
The InChIKey is HILFCWGPZRQFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5S/c1-18-12-5-4-9-6-14(20(3,16)17)13(19-2)7-10(9)11(12)8-15/h4-8H,1-3H3.
What are the key properties of 2,7-dimethoxy-6-methylsulfonylnaphthalene-1-carbaldehyde?
2,7-dimethoxy-6-methylsulfonylnaphthalene-1-carbaldehyde has a molecular weight of 294.33 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethoxy-6-methylsulfonylnaphthalene-1-carbaldehyde is sourced from PubChem (CID 130391944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).