8-(methylsulfonyloxycarbamoyl)naphthalene-1-carboxylic acid

C13H11NO6S — CID 141047420

IUPAC8-(methylsulfonyloxycarbamoyl)naphthalene-1-carboxylic acid
SMILESCS(=O)(=O)ONC(=O)c1cccc2cccc(C(=O)O)c12
InChIInChI=1S/C13H11NO6S/c1-21(18,19)20-14-12(15)9-6-2-4-8-5-3-7-10(11(8)9)13(16)17/h2-7H,1H3,(H,14,15)(H,16,17)
InChIKeyPXMUYLIBBACISQ-UHFFFAOYSA-N
MW309.30 g/mol
LogP1.16
Rot. Bonds4

About 8-(methylsulfonyloxycarbamoyl)naphthalene-1-carboxylic acid

8-(methylsulfonyloxycarbamoyl)naphthalene-1-carboxylic acid (PubChem CID 141047420) has the molecular formula C13H11NO6S and a molecular weight of 309.30 g/mol. Its IUPAC name is 8-(methylsulfonyloxycarbamoyl)naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name8-(methylsulfonyloxycarbamoyl)naphthalene-1-carboxylic acid
PubChem CID141047420
Molecular FormulaC13H11NO6S
Molecular Weight309.30 g/mol
Exact Mass309.03
IUPAC Name8-(methylsulfonyloxycarbamoyl)naphthalene-1-carboxylic acid
SMILESCS(=O)(=O)ONC(=O)c1cccc2cccc(C(=O)O)c12
InChIInChI=1S/C13H11NO6S/c1-21(18,19)20-14-12(15)9-6-2-4-8-5-3-7-10(11(8)9)13(16)17/h2-7H,1H3,(H,14,15)(H,16,17)
InChIKeyPXMUYLIBBACISQ-UHFFFAOYSA-N
XLogP1.16
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-(methoxycarbamoyl)naphthalene-1-carboxylic acid
CID 64974107
benzene;naphthalene-1,8-dicarboxylic acid
CID 174823001
naphthalene-1,8-dicarboxylic acid;silver
CID 91865760
sodium;hydride;naphthalene-1,8-dicarboxylic acid
CID 175149963
8-(2-sulfoethylcarbamoyl)naphthalene-1-carboxylic acid
CID 87260631
8-(pentylcarbamoyl)naphthalene-1-carboxylic acid
CID 4638443
8-(3-methylbutylcarbamoyl)naphthalene-1-carboxylic acid
CID 43396392
8-[[(2R)-1-hydroxybutan-2-yl]carbamoyl]naphthalene-1-carboxylic acid
CID 107214770
8-acetamidonaphthalene-1-carboxylic acid
CID 163232881
(naphthalene-1-carbonylamino) trifluoromethanesulfonate
CID 87389546
8-(propylsulfonylamino)naphthalene-1-carboxylic acid
CID 71683584
8-(2,3-dihydroxypropylcarbamoyl)naphthalene-1-carboxylic acid
CID 66178018

Frequently Asked Questions

What is the IUPAC name of 8-(methylsulfonyloxycarbamoyl)naphthalene-1-carboxylic acid?
The IUPAC name of 8-(methylsulfonyloxycarbamoyl)naphthalene-1-carboxylic acid (CID 141047420) is 8-(methylsulfonyloxycarbamoyl)naphthalene-1-carboxylic acid.
What is the SMILES notation for 8-(methylsulfonyloxycarbamoyl)naphthalene-1-carboxylic acid?
The canonical SMILES for 8-(methylsulfonyloxycarbamoyl)naphthalene-1-carboxylic acid is CS(=O)(=O)ONC(=O)c1cccc2cccc(C(=O)O)c12.
What is the InChIKey of 8-(methylsulfonyloxycarbamoyl)naphthalene-1-carboxylic acid?
The InChIKey is PXMUYLIBBACISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO6S/c1-21(18,19)20-14-12(15)9-6-2-4-8-5-3-7-10(11(8)9)13(16)17/h2-7H,1H3,(H,14,15)(H,16,17).
What are the key properties of 8-(methylsulfonyloxycarbamoyl)naphthalene-1-carboxylic acid?
8-(methylsulfonyloxycarbamoyl)naphthalene-1-carboxylic acid has a molecular weight of 309.30 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methylsulfonyloxycarbamoyl)naphthalene-1-carboxylic acid is sourced from PubChem (CID 141047420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).