4-(methylamino)-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid

C11H15NO3S — CID 142919187

IUPAC4-(methylamino)-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid
SMILESCNc1ccc(S(=O)(=O)O)c2c1CCCC2
InChIInChI=1S/C11H15NO3S/c1-12-10-6-7-11(16(13,14)15)9-5-3-2-4-8(9)10/h6-7,12H,2-5H2,1H3,(H,13,14,15)
InChIKeyXVNFZSHKAHNOBA-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.85
Rot. Bonds2

About 4-(methylamino)-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid

4-(methylamino)-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid (PubChem CID 142919187) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 4-(methylamino)-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-(methylamino)-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid
PubChem CID142919187
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name4-(methylamino)-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid
SMILESCNc1ccc(S(=O)(=O)O)c2c1CCCC2
InChIInChI=1S/C11H15NO3S/c1-12-10-6-7-11(16(13,14)15)9-5-3-2-4-8(9)10/h6-7,12H,2-5H2,1H3,(H,13,14,15)
InChIKeyXVNFZSHKAHNOBA-UHFFFAOYSA-N
XLogP1.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid
CID 59656534
7-amino-2,3-dihydro-1H-indene-4-sulfonic acid
CID 12683823
4-acetamido-5,6,7,8-tetrahydronaphthalene-1-sulfonate
CID 177277118
8-(methylamino)naphthalene-1,3,5-trisulfonic acid
CID 129203835
5-hydroxy-6-methyl-4-(methylamino)naphthalene-1,7-disulfonic acid
CID 154524662
4-methyl-2-(methylamino)benzene-1,3-disulfonic acid
CID 123853688
4-[2-(4-amino-5,6,7,8-tetrahydronaphthalen-1-yl)hydrazinyl]benzenesulfonic acid
CID 143181855
5-bromo-N-methylbicyclo[4.2.0]octa-1,3,5-trien-2-amine
CID 175242813
5-(methylamino)-2-[4-(methylamino)anilino]benzenesulfonic acid
CID 18343804
2,3-dihydroxy-6-(methylamino)benzenesulfonic acid
CID 130294131
6-(methylamino)naphthalene-1,3,5-trisulfonic acid
CID 154105697
5,6-bis(methylamino)naphthalene-1,3-disulfonic acid
CID 89359053

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid?
The IUPAC name of 4-(methylamino)-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid (CID 142919187) is 4-(methylamino)-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid.
What is the SMILES notation for 4-(methylamino)-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid?
The canonical SMILES for 4-(methylamino)-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid is CNc1ccc(S(=O)(=O)O)c2c1CCCC2.
What is the InChIKey of 4-(methylamino)-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid?
The InChIKey is XVNFZSHKAHNOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-12-10-6-7-11(16(13,14)15)9-5-3-2-4-8(9)10/h6-7,12H,2-5H2,1H3,(H,13,14,15).
What are the key properties of 4-(methylamino)-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid?
4-(methylamino)-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid has a molecular weight of 241.31 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid is sourced from PubChem (CID 142919187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).