3-hydroxy-4-naphthalen-2-yloxybutane-1-sulfonic acid

C14H16O5S — CID 90272213

IUPAC3-hydroxy-4-naphthalen-2-yloxybutane-1-sulfonic acid
SMILESO=S(=O)(O)CCC(O)COc1ccc2ccccc2c1
InChIInChI=1S/C14H16O5S/c15-13(7-8-20(16,17)18)10-19-14-6-5-11-3-1-2-4-12(11)9-14/h1-6,9,13,15H,7-8,10H2,(H,16,17,18)
InChIKeyORNFEVIOLNXBHP-UHFFFAOYSA-N
MW296.34 g/mol
LogP1.86
Rot. Bonds6

About 3-hydroxy-4-naphthalen-2-yloxybutane-1-sulfonic acid

3-hydroxy-4-naphthalen-2-yloxybutane-1-sulfonic acid (PubChem CID 90272213) has the molecular formula C14H16O5S and a molecular weight of 296.34 g/mol. Its IUPAC name is 3-hydroxy-4-naphthalen-2-yloxybutane-1-sulfonic acid.

Molecular Properties

Compound Name3-hydroxy-4-naphthalen-2-yloxybutane-1-sulfonic acid
PubChem CID90272213
Molecular FormulaC14H16O5S
Molecular Weight296.34 g/mol
Exact Mass296.07
IUPAC Name3-hydroxy-4-naphthalen-2-yloxybutane-1-sulfonic acid
SMILESO=S(=O)(O)CCC(O)COc1ccc2ccccc2c1
InChIInChI=1S/C14H16O5S/c15-13(7-8-20(16,17)18)10-19-14-6-5-11-3-1-2-4-12(11)9-14/h1-6,9,13,15H,7-8,10H2,(H,16,17,18)
InChIKeyORNFEVIOLNXBHP-UHFFFAOYSA-N
XLogP1.86
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 51.86
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

1-amino-3-naphthalen-2-yloxypropan-2-ol;hydrochloride
CID 119057189
[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]-dimethylazanium
CID 7452468
(2R)-1-(methylamino)-3-naphthalen-2-yloxypropan-2-ol
CID 1132897
1-naphthalen-2-yloxypropan-2-ol
CID 2793897
N-ethyl-N-(2-hydroxy-3-naphthalen-2-yloxypropyl)sulfamate
CID 3104968
4-morpholin-4-yl-1-naphthalen-2-yloxybutan-2-ol
CID 86763298
(2-hydroxy-3-naphthalen-2-yloxypropyl) prop-2-enoate
CID 58021551
(3S)-4-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-hydroxybutane-1-sulfonic acid
CID 88683858
1-naphthalen-2-yloxy-3-prop-2-ynoxypropan-2-ol
CID 101173009
1-(diethylamino)-3-naphthalen-2-yloxypropan-2-ol;hydrochloride
CID 2769832
1-(tert-butylamino)-3-naphthalen-2-yloxypropan-2-ol
CID 2769824
(2R)-1-naphthalen-2-yloxy-3-pyrrolidin-1-ylpropan-2-ol
CID 754051

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-naphthalen-2-yloxybutane-1-sulfonic acid?
The IUPAC name of 3-hydroxy-4-naphthalen-2-yloxybutane-1-sulfonic acid (CID 90272213) is 3-hydroxy-4-naphthalen-2-yloxybutane-1-sulfonic acid.
What is the SMILES notation for 3-hydroxy-4-naphthalen-2-yloxybutane-1-sulfonic acid?
The canonical SMILES for 3-hydroxy-4-naphthalen-2-yloxybutane-1-sulfonic acid is O=S(=O)(O)CCC(O)COc1ccc2ccccc2c1.
What is the InChIKey of 3-hydroxy-4-naphthalen-2-yloxybutane-1-sulfonic acid?
The InChIKey is ORNFEVIOLNXBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5S/c15-13(7-8-20(16,17)18)10-19-14-6-5-11-3-1-2-4-12(11)9-14/h1-6,9,13,15H,7-8,10H2,(H,16,17,18).
What are the key properties of 3-hydroxy-4-naphthalen-2-yloxybutane-1-sulfonic acid?
3-hydroxy-4-naphthalen-2-yloxybutane-1-sulfonic acid has a molecular weight of 296.34 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-naphthalen-2-yloxybutane-1-sulfonic acid is sourced from PubChem (CID 90272213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).