(4-amino-2,2-dimethylbutyl) naphthalene-2-sulfonate

C16H21NO3S — CID 11130613

IUPAC(4-amino-2,2-dimethylbutyl) naphthalene-2-sulfonate
SMILESCC(C)(CCN)COS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C16H21NO3S/c1-16(2,9-10-17)12-20-21(18,19)15-8-7-13-5-3-4-6-14(13)11-15/h3-8,11H,9-10,12,17H2,1-2H3
InChIKeyDFYDBLRGADRSGT-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.92
Rot. Bonds6

About (4-amino-2,2-dimethylbutyl) naphthalene-2-sulfonate

(4-amino-2,2-dimethylbutyl) naphthalene-2-sulfonate (PubChem CID 11130613) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is (4-amino-2,2-dimethylbutyl) naphthalene-2-sulfonate.

Molecular Properties

Compound Name(4-amino-2,2-dimethylbutyl) naphthalene-2-sulfonate
PubChem CID11130613
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name(4-amino-2,2-dimethylbutyl) naphthalene-2-sulfonate
SMILESCC(C)(CCN)COS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C16H21NO3S/c1-16(2,9-10-17)12-20-21(18,19)15-8-7-13-5-3-4-6-14(13)11-15/h3-8,11H,9-10,12,17H2,1-2H3
InChIKeyDFYDBLRGADRSGT-UHFFFAOYSA-N
XLogP2.92
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] naphthalene-2-sulfonate
CID 10960517
ethyl naphthalene-2-sulfonate;iron
CID 87451141
hydrazinyl naphthalene-2-sulfonate
CID 87641318
methoxy naphthalene-2-sulfonate
CID 154112569
(triphenyl-λ4-sulfanyl) naphthalene-2-sulfonate
CID 87177204
propan-2-yl naphthalene-2-sulfonate
CID 54505211
N-(1-amino-2-cyclopropylpropan-2-yl)naphthalene-2-sulfonamide;hydrochloride
CID 119981675
N-(4-amino-2,2-dimethylbutyl)-2-naphthalen-2-ylacetamide
CID 106139776
methanesulfonic acid;naphthalene-2-sulfonic acid
CID 87841078
N-[[4-(aminomethyl)cyclohexyl]methyl]naphthalene-2-sulfonamide
CID 20599120
N-(2-amino-1-cyclopropylethyl)naphthalene-2-sulfonamide
CID 65188771
N-(2,2,2-trifluoroethoxy)naphthalene-2-sulfonamide
CID 82715252

Frequently Asked Questions

What is the IUPAC name of (4-amino-2,2-dimethylbutyl) naphthalene-2-sulfonate?
The IUPAC name of (4-amino-2,2-dimethylbutyl) naphthalene-2-sulfonate (CID 11130613) is (4-amino-2,2-dimethylbutyl) naphthalene-2-sulfonate.
What is the SMILES notation for (4-amino-2,2-dimethylbutyl) naphthalene-2-sulfonate?
The canonical SMILES for (4-amino-2,2-dimethylbutyl) naphthalene-2-sulfonate is CC(C)(CCN)COS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of (4-amino-2,2-dimethylbutyl) naphthalene-2-sulfonate?
The InChIKey is DFYDBLRGADRSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-16(2,9-10-17)12-20-21(18,19)15-8-7-13-5-3-4-6-14(13)11-15/h3-8,11H,9-10,12,17H2,1-2H3.
What are the key properties of (4-amino-2,2-dimethylbutyl) naphthalene-2-sulfonate?
(4-amino-2,2-dimethylbutyl) naphthalene-2-sulfonate has a molecular weight of 307.41 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2,2-dimethylbutyl) naphthalene-2-sulfonate is sourced from PubChem (CID 11130613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).