(1-butyl-7-hydroxy-2,2-dimethylquinolin-4-yl)methanesulfonic acid

C16H23NO4S — CID 58049203

IUPAC(1-butyl-7-hydroxy-2,2-dimethylquinolin-4-yl)methanesulfonic acid
SMILESCCCCN1c2cc(O)ccc2C(CS(=O)(=O)O)=CC1(C)C
InChIInChI=1S/C16H23NO4S/c1-4-5-8-17-15-9-13(18)6-7-14(15)12(10-16(17,2)3)11-22(19,20)21/h6-7,9-10,18H,4-5,8,11H2,1-3H3,(H,19,20,21)
InChIKeyDMUFTQVREWMRFO-UHFFFAOYSA-N
MW325.43 g/mol
LogP3.06
Rot. Bonds5

About (1-butyl-7-hydroxy-2,2-dimethylquinolin-4-yl)methanesulfonic acid

(1-butyl-7-hydroxy-2,2-dimethylquinolin-4-yl)methanesulfonic acid (PubChem CID 58049203) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is (1-butyl-7-hydroxy-2,2-dimethylquinolin-4-yl)methanesulfonic acid.

Molecular Properties

Compound Name(1-butyl-7-hydroxy-2,2-dimethylquinolin-4-yl)methanesulfonic acid
PubChem CID58049203
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name(1-butyl-7-hydroxy-2,2-dimethylquinolin-4-yl)methanesulfonic acid
SMILESCCCCN1c2cc(O)ccc2C(CS(=O)(=O)O)=CC1(C)C
InChIInChI=1S/C16H23NO4S/c1-4-5-8-17-15-9-13(18)6-7-14(15)12(10-16(17,2)3)11-22(19,20)21/h6-7,9-10,18H,4-5,8,11H2,1-3H3,(H,19,20,21)
InChIKeyDMUFTQVREWMRFO-UHFFFAOYSA-N
XLogP3.06
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[8,8-dimethyl-2-oxo-9-(6-oxoheptyl)-4-(trifluoromethyl)pyrano[3,2-g]quinolin-6-yl]methanesulfonic acid
CID 168800389
4-[6-ethyl-2,2,18,18-tetramethyl-16-(sulfomethyl)-19-aza-6-azoniapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),3,5,9,11,13,15(20),16-octaen-19-yl]butanoic acid
CID 58350903
[3-(2-ethoxy-2-oxoethyl)-9-ethyl-4,8,8-trimethyl-2-oxopyrano[3,2-g]quinolin-6-yl]methanesulfonic acid
CID 122423687
4-butyl-6-hydroxy-2-methyl-1,4-benzoxazin-3-one
CID 82063447
[6,20-diethyl-2,2,7,7,19,19-hexamethyl-17-(sulfomethyl)-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,13,15,17,20-nonaen-9-yl]methanesulfonic acid
CID 88555180
3-butyl-1,5-bis[(4-hydroxyphenyl)methyl]-2,2-dimethylimidazolidin-4-one
CID 90762009
benzene-1,2,4-triol;ethanesulfonic acid
CID 173057683
3-[(2E)-5-hydroxy-2-[(E)-3-[6-hydroxy-1,1-dimethyl-3-(sulfomethyl)inden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
CID 59966772
2-hexadecyl-4-hydroxybenzenesulfonic acid
CID 101301390
trisodium;4-[2-[3-[2-tert-butyl-8,8-dimethyl-6-(sulfomethyl)-9-(3-sulfopropyl)pyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid
CID 175693119
N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-4-hydroxybenzamide
CID 50869212
ethanesulfonic acid;pentane
CID 174496196

Frequently Asked Questions

What is the IUPAC name of (1-butyl-7-hydroxy-2,2-dimethylquinolin-4-yl)methanesulfonic acid?
The IUPAC name of (1-butyl-7-hydroxy-2,2-dimethylquinolin-4-yl)methanesulfonic acid (CID 58049203) is (1-butyl-7-hydroxy-2,2-dimethylquinolin-4-yl)methanesulfonic acid.
What is the SMILES notation for (1-butyl-7-hydroxy-2,2-dimethylquinolin-4-yl)methanesulfonic acid?
The canonical SMILES for (1-butyl-7-hydroxy-2,2-dimethylquinolin-4-yl)methanesulfonic acid is CCCCN1c2cc(O)ccc2C(CS(=O)(=O)O)=CC1(C)C.
What is the InChIKey of (1-butyl-7-hydroxy-2,2-dimethylquinolin-4-yl)methanesulfonic acid?
The InChIKey is DMUFTQVREWMRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-4-5-8-17-15-9-13(18)6-7-14(15)12(10-16(17,2)3)11-22(19,20)21/h6-7,9-10,18H,4-5,8,11H2,1-3H3,(H,19,20,21).
What are the key properties of (1-butyl-7-hydroxy-2,2-dimethylquinolin-4-yl)methanesulfonic acid?
(1-butyl-7-hydroxy-2,2-dimethylquinolin-4-yl)methanesulfonic acid has a molecular weight of 325.43 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-7-hydroxy-2,2-dimethylquinolin-4-yl)methanesulfonic acid is sourced from PubChem (CID 58049203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).