(2S,3S,6R)-2-[hydroxy-(3-methylphenyl)sulfonylmethyl]-6-methoxyoxan-3-ol

C14H20O6S — CID 54216333

IUPAC(2S,3S,6R)-2-[hydroxy-(3-methylphenyl)sulfonylmethyl]-6-methoxyoxan-3-ol
SMILESCO[C@H]1CC[C@H](O)[C@@H](C(O)S(=O)(=O)c2cccc(C)c2)O1
InChIInChI=1S/C14H20O6S/c1-9-4-3-5-10(8-9)21(17,18)14(16)13-11(15)6-7-12(19-2)20-13/h3-5,8,11-16H,6-7H2,1-2H3/t11-,12+,13-,14?/m0/s1
InChIKeyPZLMDOOYUHLWDP-WJLOJVBCSA-N
MW316.38 g/mol
LogP0.60
Rot. Bonds4

About (2S,3S,6R)-2-[hydroxy-(3-methylphenyl)sulfonylmethyl]-6-methoxyoxan-3-ol

(2S,3S,6R)-2-[hydroxy-(3-methylphenyl)sulfonylmethyl]-6-methoxyoxan-3-ol (PubChem CID 54216333) has the molecular formula C14H20O6S and a molecular weight of 316.38 g/mol. Its IUPAC name is (2S,3S,6R)-2-[hydroxy-(3-methylphenyl)sulfonylmethyl]-6-methoxyoxan-3-ol.

Molecular Properties

Compound Name(2S,3S,6R)-2-[hydroxy-(3-methylphenyl)sulfonylmethyl]-6-methoxyoxan-3-ol
PubChem CID54216333
Molecular FormulaC14H20O6S
Molecular Weight316.38 g/mol
Exact Mass316.10
IUPAC Name(2S,3S,6R)-2-[hydroxy-(3-methylphenyl)sulfonylmethyl]-6-methoxyoxan-3-ol
SMILESCO[C@H]1CC[C@H](O)[C@@H](C(O)S(=O)(=O)c2cccc(C)c2)O1
InChIInChI=1S/C14H20O6S/c1-9-4-3-5-10(8-9)21(17,18)14(16)13-11(15)6-7-12(19-2)20-13/h3-5,8,11-16H,6-7H2,1-2H3/t11-,12+,13-,14?/m0/s1
InChIKeyPZLMDOOYUHLWDP-WJLOJVBCSA-N
XLogP0.60
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,6R)-2-[hydroxy-(3-methylphenyl)sulfonylmethyl]-6-methoxyoxan-3-ol?
The IUPAC name of (2S,3S,6R)-2-[hydroxy-(3-methylphenyl)sulfonylmethyl]-6-methoxyoxan-3-ol (CID 54216333) is (2S,3S,6R)-2-[hydroxy-(3-methylphenyl)sulfonylmethyl]-6-methoxyoxan-3-ol.
What is the SMILES notation for (2S,3S,6R)-2-[hydroxy-(3-methylphenyl)sulfonylmethyl]-6-methoxyoxan-3-ol?
The canonical SMILES for (2S,3S,6R)-2-[hydroxy-(3-methylphenyl)sulfonylmethyl]-6-methoxyoxan-3-ol is CO[C@H]1CC[C@H](O)[C@@H](C(O)S(=O)(=O)c2cccc(C)c2)O1.
What is the InChIKey of (2S,3S,6R)-2-[hydroxy-(3-methylphenyl)sulfonylmethyl]-6-methoxyoxan-3-ol?
The InChIKey is PZLMDOOYUHLWDP-WJLOJVBCSA-N. The full InChI is InChI=1S/C14H20O6S/c1-9-4-3-5-10(8-9)21(17,18)14(16)13-11(15)6-7-12(19-2)20-13/h3-5,8,11-16H,6-7H2,1-2H3/t11-,12+,13-,14?/m0/s1.
What are the key properties of (2S,3S,6R)-2-[hydroxy-(3-methylphenyl)sulfonylmethyl]-6-methoxyoxan-3-ol?
(2S,3S,6R)-2-[hydroxy-(3-methylphenyl)sulfonylmethyl]-6-methoxyoxan-3-ol has a molecular weight of 316.38 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6R)-2-[hydroxy-(3-methylphenyl)sulfonylmethyl]-6-methoxyoxan-3-ol is sourced from PubChem (CID 54216333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).