2-(benzenesulfonylmethyl)-8-methoxynaphthalene-1-carboxylic acid

C19H16O5S — CID 52913419

IUPAC2-(benzenesulfonylmethyl)-8-methoxynaphthalene-1-carboxylic acid
SMILESCOc1cccc2ccc(CS(=O)(=O)c3ccccc3)c(C(=O)O)c12
InChIInChI=1S/C19H16O5S/c1-24-16-9-5-6-13-10-11-14(18(17(13)16)19(20)21)12-25(22,23)15-7-3-2-4-8-15/h2-11H,12H2,1H3,(H,20,21)
InChIKeyMVLKZGKOHKWLBS-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.52
Rot. Bonds5

About 2-(benzenesulfonylmethyl)-8-methoxynaphthalene-1-carboxylic acid

2-(benzenesulfonylmethyl)-8-methoxynaphthalene-1-carboxylic acid (PubChem CID 52913419) has the molecular formula C19H16O5S and a molecular weight of 356.40 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-8-methoxynaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-8-methoxynaphthalene-1-carboxylic acid
PubChem CID52913419
Molecular FormulaC19H16O5S
Molecular Weight356.40 g/mol
Exact Mass356.07
IUPAC Name2-(benzenesulfonylmethyl)-8-methoxynaphthalene-1-carboxylic acid
SMILESCOc1cccc2ccc(CS(=O)(=O)c3ccccc3)c(C(=O)O)c12
InChIInChI=1S/C19H16O5S/c1-24-16-9-5-6-13-10-11-14(18(17(13)16)19(20)21)12-25(22,23)15-7-3-2-4-8-15/h2-11H,12H2,1H3,(H,20,21)
InChIKeyMVLKZGKOHKWLBS-UHFFFAOYSA-N
XLogP3.52
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(benzenesulfonylmethyl)-8-methoxynaphthalene-1-carboxylate
CID 67107686
1,2,4,5-tetramethoxyphenanthrene-3-carboxylic acid
CID 174558814
6-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoic acid
CID 52914075
3-(benzenesulfonylmethyl)-7-methoxy-1H-indole
CID 146164758
6-(benzenesulfonylmethyl)-3-(furan-3-yl)-2,4-dimethoxybenzoic acid
CID 52913531
8-methoxy-1-methylnaphthalene-2-carboxylic acid
CID 115057552
2-(benzenesulfonylmethyl)-4,5-dimethoxybenzaldehyde
CID 102531525
ethyl 6-(benzenesulfonylmethyl)-3-iodo-2,4-dimethoxybenzoate
CID 86677123
methyl 3-[(2-methoxy-5-phenylphenyl)methylsulfonyl]benzoate
CID 157359654
methyl 2-(benzenesulfonylmethyl)-5-[4-(benzenesulfonylmethyl)-3-methoxycarbonylphenyl]benzoate
CID 25171997
2-hydroxy-8-methoxy-N,N-di(propan-2-yl)naphthalene-1-carboxamide
CID 101334019
2-methoxy-6-(2-methoxyphenyl)benzoic acid
CID 22380946

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)-8-methoxynaphthalene-1-carboxylic acid?
The IUPAC name of 2-(benzenesulfonylmethyl)-8-methoxynaphthalene-1-carboxylic acid (CID 52913419) is 2-(benzenesulfonylmethyl)-8-methoxynaphthalene-1-carboxylic acid.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-8-methoxynaphthalene-1-carboxylic acid?
The canonical SMILES for 2-(benzenesulfonylmethyl)-8-methoxynaphthalene-1-carboxylic acid is COc1cccc2ccc(CS(=O)(=O)c3ccccc3)c(C(=O)O)c12.
What is the InChIKey of 2-(benzenesulfonylmethyl)-8-methoxynaphthalene-1-carboxylic acid?
The InChIKey is MVLKZGKOHKWLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O5S/c1-24-16-9-5-6-13-10-11-14(18(17(13)16)19(20)21)12-25(22,23)15-7-3-2-4-8-15/h2-11H,12H2,1H3,(H,20,21).
What are the key properties of 2-(benzenesulfonylmethyl)-8-methoxynaphthalene-1-carboxylic acid?
2-(benzenesulfonylmethyl)-8-methoxynaphthalene-1-carboxylic acid has a molecular weight of 356.40 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)-8-methoxynaphthalene-1-carboxylic acid is sourced from PubChem (CID 52913419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).