phenyl (3S,4R)-4-chloro-1,1-dioxothiolane-3-sulfonate

C10H11ClO5S2 — CID 40555219

IUPACphenyl (3S,4R)-4-chloro-1,1-dioxothiolane-3-sulfonate
SMILESO=S1(=O)C[C@@H](Cl)[C@@H](S(=O)(=O)Oc2ccccc2)C1
InChIInChI=1S/C10H11ClO5S2/c11-9-6-17(12,13)7-10(9)18(14,15)16-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2/t9-,10+/m1/s1
InChIKeyRNKHZWKCHZWTDD-ZJUUUORDSA-N
MW310.78 g/mol
LogP0.80
Rot. Bonds3

About phenyl (3S,4R)-4-chloro-1,1-dioxothiolane-3-sulfonate

phenyl (3S,4R)-4-chloro-1,1-dioxothiolane-3-sulfonate (PubChem CID 40555219) has the molecular formula C10H11ClO5S2 and a molecular weight of 310.78 g/mol. Its IUPAC name is phenyl (3S,4R)-4-chloro-1,1-dioxothiolane-3-sulfonate.

Molecular Properties

Compound Namephenyl (3S,4R)-4-chloro-1,1-dioxothiolane-3-sulfonate
PubChem CID40555219
Molecular FormulaC10H11ClO5S2
Molecular Weight310.78 g/mol
Exact Mass309.97
IUPAC Namephenyl (3S,4R)-4-chloro-1,1-dioxothiolane-3-sulfonate
SMILESO=S1(=O)C[C@@H](Cl)[C@@H](S(=O)(=O)Oc2ccccc2)C1
InChIInChI=1S/C10H11ClO5S2/c11-9-6-17(12,13)7-10(9)18(14,15)16-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2/t9-,10+/m1/s1
InChIKeyRNKHZWKCHZWTDD-ZJUUUORDSA-N
XLogP0.80
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenyl (3R,4R)-4-chloro-1,1-dioxothiolane-3-sulfonate
CID 40555216
(3S,4S)-4-chloro-1,1-dioxothiolane-3-sulfonyl chloride
CID 98043148
4-chloro-1,1-dioxothiolane-3-sulfonic acid
CID 75459709
(3S,4R)-4-chloro-1,1-dioxothiolane-3-sulfonic acid
CID 97314694
sodium phenyl sulfate
CID 23678346
phenyl 1-ethylaziridine-2-sulfonate
CID 15914554
sodium;chlorosulfonyloxybenzene;hydride
CID 174571400
cesium;hydride;phosphanylsulfonyloxybenzene
CID 174330108
[(3S,4S)-4-(benzenesulfonyloxy)-1,1-dioxothiolan-3-yl] benzenesulfonate
CID 98117157
4-phenoxythiane 1,1-dioxide
CID 141273372
[(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl] benzenesulfonate
CID 51411368
(3R,4R)-4-anilino-1,1-dioxothiolane-3-sulfonic acid
CID 40547544

Frequently Asked Questions

What is the IUPAC name of phenyl (3S,4R)-4-chloro-1,1-dioxothiolane-3-sulfonate?
The IUPAC name of phenyl (3S,4R)-4-chloro-1,1-dioxothiolane-3-sulfonate (CID 40555219) is phenyl (3S,4R)-4-chloro-1,1-dioxothiolane-3-sulfonate.
What is the SMILES notation for phenyl (3S,4R)-4-chloro-1,1-dioxothiolane-3-sulfonate?
The canonical SMILES for phenyl (3S,4R)-4-chloro-1,1-dioxothiolane-3-sulfonate is O=S1(=O)C[C@@H](Cl)[C@@H](S(=O)(=O)Oc2ccccc2)C1.
What is the InChIKey of phenyl (3S,4R)-4-chloro-1,1-dioxothiolane-3-sulfonate?
The InChIKey is RNKHZWKCHZWTDD-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H11ClO5S2/c11-9-6-17(12,13)7-10(9)18(14,15)16-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2/t9-,10+/m1/s1.
What are the key properties of phenyl (3S,4R)-4-chloro-1,1-dioxothiolane-3-sulfonate?
phenyl (3S,4R)-4-chloro-1,1-dioxothiolane-3-sulfonate has a molecular weight of 310.78 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (3S,4R)-4-chloro-1,1-dioxothiolane-3-sulfonate is sourced from PubChem (CID 40555219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).