4-acetamido-5,6,7,8-tetrahydronaphthalene-1-sulfonate

C12H14NO4S- — CID 177277118

IUPAC4-acetamido-5,6,7,8-tetrahydronaphthalene-1-sulfonate
SMILESCC(=O)Nc1ccc(S(=O)(=O)[O-])c2c1CCCC2
InChIInChI=1S/C12H15NO4S/c1-8(14)13-11-6-7-12(18(15,16)17)10-5-3-2-4-9(10)11/h6-7H,2-5H2,1H3,(H,13,14)(H,15,16,17)/p-1
InChIKeyDAXVFBRHIQVSSK-UHFFFAOYSA-M
MW268.31 g/mol
LogP1.43
Rot. Bonds2

About 4-acetamido-5,6,7,8-tetrahydronaphthalene-1-sulfonate

4-acetamido-5,6,7,8-tetrahydronaphthalene-1-sulfonate (PubChem CID 177277118) has the molecular formula C12H14NO4S- and a molecular weight of 268.31 g/mol. Its IUPAC name is 4-acetamido-5,6,7,8-tetrahydronaphthalene-1-sulfonate.

Molecular Properties

Compound Name4-acetamido-5,6,7,8-tetrahydronaphthalene-1-sulfonate
PubChem CID177277118
Molecular FormulaC12H14NO4S-
Molecular Weight268.31 g/mol
Exact Mass268.06
IUPAC Name4-acetamido-5,6,7,8-tetrahydronaphthalene-1-sulfonate
SMILESCC(=O)Nc1ccc(S(=O)(=O)[O-])c2c1CCCC2
InChIInChI=1S/C12H15NO4S/c1-8(14)13-11-6-7-12(18(15,16)17)10-5-3-2-4-9(10)11/h6-7H,2-5H2,1H3,(H,13,14)(H,15,16,17)/p-1
InChIKeyDAXVFBRHIQVSSK-UHFFFAOYSA-M
XLogP1.43
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(methylamino)-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid
CID 142919187
ethane;N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
CID 178170556
3-(3,4-dihydroxyphenyl)-N-(4-sulfamoyl-5,6,7,8-tetrahydronaphthalen-1-yl)prop-2-enamide
CID 54449093
N-(4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)acetamide
CID 25140754
4-acetamido-5-methyl-2-propan-2-ylbenzenesulfonate
CID 177277130
N-[4-(cyclohexylmethylsulfamoyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-2-methylbenzamide
CID 59656336
2-acetamido-4-sulfonatobenzoate
CID 7038920
N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide
CID 35203349
N-(3-amino-5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
CID 130012074
N-[4-[(4-tert-butyl-2-chlorophenyl)sulfamoyl]-2-chlorophenyl]acetamide
CID 3817725
sodium 4-[[(Z)-3-hydroxybut-2-enoyl]amino]naphthalene-1-sulfonate
CID 54719017
N-[2-chloro-4-(cyclopentylsulfamoyl)phenyl]acetamide
CID 5178972

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-5,6,7,8-tetrahydronaphthalene-1-sulfonate?
The IUPAC name of 4-acetamido-5,6,7,8-tetrahydronaphthalene-1-sulfonate (CID 177277118) is 4-acetamido-5,6,7,8-tetrahydronaphthalene-1-sulfonate.
What is the SMILES notation for 4-acetamido-5,6,7,8-tetrahydronaphthalene-1-sulfonate?
The canonical SMILES for 4-acetamido-5,6,7,8-tetrahydronaphthalene-1-sulfonate is CC(=O)Nc1ccc(S(=O)(=O)[O-])c2c1CCCC2.
What is the InChIKey of 4-acetamido-5,6,7,8-tetrahydronaphthalene-1-sulfonate?
The InChIKey is DAXVFBRHIQVSSK-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15NO4S/c1-8(14)13-11-6-7-12(18(15,16)17)10-5-3-2-4-9(10)11/h6-7H,2-5H2,1H3,(H,13,14)(H,15,16,17)/p-1.
What are the key properties of 4-acetamido-5,6,7,8-tetrahydronaphthalene-1-sulfonate?
4-acetamido-5,6,7,8-tetrahydronaphthalene-1-sulfonate has a molecular weight of 268.31 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-5,6,7,8-tetrahydronaphthalene-1-sulfonate is sourced from PubChem (CID 177277118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).