[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl] naphthalene-2-sulfonate

C14H14O6S2 — CID 7658839

IUPAC[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl] naphthalene-2-sulfonate
SMILESO=S1(=O)C[C@H](OS(=O)(=O)c2ccc3ccccc3c2)[C@@H](O)C1
InChIInChI=1S/C14H14O6S2/c15-13-8-21(16,17)9-14(13)20-22(18,19)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,13-15H,8-9H2/t13-,14-/m0/s1
InChIKeyUVLCCZAPIPLCCQ-KBPBESRZSA-N
MW342.39 g/mol
LogP0.70
Rot. Bonds3

About [(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl] naphthalene-2-sulfonate

[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl] naphthalene-2-sulfonate (PubChem CID 7658839) has the molecular formula C14H14O6S2 and a molecular weight of 342.39 g/mol. Its IUPAC name is [(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl] naphthalene-2-sulfonate.

Molecular Properties

Compound Name[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl] naphthalene-2-sulfonate
PubChem CID7658839
Molecular FormulaC14H14O6S2
Molecular Weight342.39 g/mol
Exact Mass342.02
IUPAC Name[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl] naphthalene-2-sulfonate
SMILESO=S1(=O)C[C@H](OS(=O)(=O)c2ccc3ccccc3c2)[C@@H](O)C1
InChIInChI=1S/C14H14O6S2/c15-13-8-21(16,17)9-14(13)20-22(18,19)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,13-15H,8-9H2/t13-,14-/m0/s1
InChIKeyUVLCCZAPIPLCCQ-KBPBESRZSA-N
XLogP0.70
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,7-Nonadiyn-1-ol, 9-(2-naphthalenylsulfonyl)-
CID 10449069
1-Naphthalen-2-ylsulfonylhept-2-yn-4-ol
CID 44326897
10-Naphthalen-2-ylsulfonyldeca-2,8-diyn-1-ol
CID 44326607
11-Naphthalen-2-ylsulfonylundeca-2,9-diyn-1-ol
CID 44326930
(Z)-8-naphthalen-2-ylsulfonyloct-4-en-2,6-diyn-1-ol
CID 44373861
1-Naphthalen-1-ylthiolan-1-ium-3-ol;trifluoromethanesulfonate
CID 17781390
1-Naphthalen-1-ylthiolan-1-ium-3-ol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87985867
4-(2-Naphthylsulfonyl)-2-butyn-1-ol
CID 361305
2-(2-Naphthylsulfonyl)ethanol
CID 284403
2-(Hydroxymethylsulfonyl)naphthalene
CID 581497
4-Tosyloxythiolan-3-ol
CID 129792788
3-(4-Fluoronaphthalen-1-yl)sulfonylpropane-1,2-diol
CID 134066412

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl] naphthalene-2-sulfonate?
The IUPAC name of [(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl] naphthalene-2-sulfonate (CID 7658839) is [(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl] naphthalene-2-sulfonate.
What is the SMILES notation for [(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl] naphthalene-2-sulfonate?
The canonical SMILES for [(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl] naphthalene-2-sulfonate is O=S1(=O)C[C@H](OS(=O)(=O)c2ccc3ccccc3c2)[C@@H](O)C1.
What is the InChIKey of [(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl] naphthalene-2-sulfonate?
The InChIKey is UVLCCZAPIPLCCQ-KBPBESRZSA-N. The full InChI is InChI=1S/C14H14O6S2/c15-13-8-21(16,17)9-14(13)20-22(18,19)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,13-15H,8-9H2/t13-,14-/m0/s1.
What are the key properties of [(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl] naphthalene-2-sulfonate?
[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl] naphthalene-2-sulfonate has a molecular weight of 342.39 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl] naphthalene-2-sulfonate is sourced from PubChem (CID 7658839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).