[(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methylsulfanyloxan-3-yl] 4-chlorobenzoate

C14H17ClO6S — CID 91560344

IUPAC[(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methylsulfanyloxan-3-yl] 4-chlorobenzoate
SMILESCSC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClO6S/c1-22-14-12(11(18)10(17)9(6-16)20-14)21-13(19)7-2-4-8(15)5-3-7/h2-5,9-12,14,16-18H,6H2,1H3/t9-,10+,11+,12-,14?/m1/s1
InChIKeyCOMJKVUJJDYFNW-BGVMXTJQSA-N
MW348.80 g/mol
LogP0.67
Rot. Bonds4

About [(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methylsulfanyloxan-3-yl] 4-chlorobenzoate

[(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methylsulfanyloxan-3-yl] 4-chlorobenzoate (PubChem CID 91560344) has the molecular formula C14H17ClO6S and a molecular weight of 348.80 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methylsulfanyloxan-3-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methylsulfanyloxan-3-yl] 4-chlorobenzoate
PubChem CID91560344
Molecular FormulaC14H17ClO6S
Molecular Weight348.80 g/mol
Exact Mass348.04
IUPAC Name[(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methylsulfanyloxan-3-yl] 4-chlorobenzoate
SMILESCSC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClO6S/c1-22-14-12(11(18)10(17)9(6-16)20-14)21-13(19)7-2-4-8(15)5-3-7/h2-5,9-12,14,16-18H,6H2,1H3/t9-,10+,11+,12-,14?/m1/s1
InChIKeyCOMJKVUJJDYFNW-BGVMXTJQSA-N
XLogP0.67
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.80
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methylsulfanyloxan-3-yl] 4-chlorobenzoate?
The IUPAC name of [(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methylsulfanyloxan-3-yl] 4-chlorobenzoate (CID 91560344) is [(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methylsulfanyloxan-3-yl] 4-chlorobenzoate.
What is the SMILES notation for [(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methylsulfanyloxan-3-yl] 4-chlorobenzoate?
The canonical SMILES for [(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methylsulfanyloxan-3-yl] 4-chlorobenzoate is CSC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methylsulfanyloxan-3-yl] 4-chlorobenzoate?
The InChIKey is COMJKVUJJDYFNW-BGVMXTJQSA-N. The full InChI is InChI=1S/C14H17ClO6S/c1-22-14-12(11(18)10(17)9(6-16)20-14)21-13(19)7-2-4-8(15)5-3-7/h2-5,9-12,14,16-18H,6H2,1H3/t9-,10+,11+,12-,14?/m1/s1.
What are the key properties of [(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methylsulfanyloxan-3-yl] 4-chlorobenzoate?
[(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methylsulfanyloxan-3-yl] 4-chlorobenzoate has a molecular weight of 348.80 g/mol, XLogP of 0.67, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methylsulfanyloxan-3-yl] 4-chlorobenzoate is sourced from PubChem (CID 91560344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).