(2S,3S,4S,5R,6S)-2-[hydroxy-(4-methylphenyl)sulfonylmethyl]-6-methoxyoxane-3,4,5-triol

C14H20O8S — CID 54218560

IUPAC(2S,3S,4S,5R,6S)-2-[hydroxy-(4-methylphenyl)sulfonylmethyl]-6-methoxyoxane-3,4,5-triol
SMILESCO[C@H]1O[C@H](C(O)S(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H20O8S/c1-7-3-5-8(6-4-7)23(19,20)13(18)12-10(16)9(15)11(17)14(21-2)22-12/h3-6,9-18H,1-2H3/t9-,10-,11+,12-,13?,14-/m0/s1
InChIKeyQAXBSJMIBAAAPB-JXXSAXMXSA-N
MW348.37 g/mol
LogP-1.46
Rot. Bonds4

About (2S,3S,4S,5R,6S)-2-[hydroxy-(4-methylphenyl)sulfonylmethyl]-6-methoxyoxane-3,4,5-triol

(2S,3S,4S,5R,6S)-2-[hydroxy-(4-methylphenyl)sulfonylmethyl]-6-methoxyoxane-3,4,5-triol (PubChem CID 54218560) has the molecular formula C14H20O8S and a molecular weight of 348.37 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-2-[hydroxy-(4-methylphenyl)sulfonylmethyl]-6-methoxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-2-[hydroxy-(4-methylphenyl)sulfonylmethyl]-6-methoxyoxane-3,4,5-triol
PubChem CID54218560
Molecular FormulaC14H20O8S
Molecular Weight348.37 g/mol
Exact Mass348.09
IUPAC Name(2S,3S,4S,5R,6S)-2-[hydroxy-(4-methylphenyl)sulfonylmethyl]-6-methoxyoxane-3,4,5-triol
SMILESCO[C@H]1O[C@H](C(O)S(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H20O8S/c1-7-3-5-8(6-4-7)23(19,20)13(18)12-10(16)9(15)11(17)14(21-2)22-12/h3-6,9-18H,1-2H3/t9-,10-,11+,12-,13?,14-/m0/s1
InChIKeyQAXBSJMIBAAAPB-JXXSAXMXSA-N
XLogP-1.46
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 5-1.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S,3R,4S,5S)-4-hydroxy-5-[(1S)-2-hydroxy-1-(4-methylphenyl)sulfonyloxyethyl]-2-methoxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 87752334
(2R,3S,4R,5R)-5-(hydroxymethyl)-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-ol
CID 23726357
(2R,3S,4S,5R)-2-[(1R)-1,2-dihydroxyethyl]-6-methoxyoxane-3,4,5-triol
CID 18664777
1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 21117241
(3aS,5R,6S,6aS)-3a-(2-butoxyethoxymethyl)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
CID 68591684
(2R,3S,5S)-2-[(1S)-1,2-dihydroxyethyl]-5-methoxyoxolane-3,4-diol
CID 130444434
[(2R)-2-hydroxy-2-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethyl]phosphonic acid
CID 10782771
[(2R,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 125029179
[(2R,3S,4S,5R)-3,4-dihydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 154703451
(2S,3R,4R,5S)-2,5-dimethoxyoxolane-3,4-diol
CID 99945935
4-bromo-N-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl]benzenesulfonamide
CID 123627153
[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 155162608

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-2-[hydroxy-(4-methylphenyl)sulfonylmethyl]-6-methoxyoxane-3,4,5-triol?
The IUPAC name of (2S,3S,4S,5R,6S)-2-[hydroxy-(4-methylphenyl)sulfonylmethyl]-6-methoxyoxane-3,4,5-triol (CID 54218560) is (2S,3S,4S,5R,6S)-2-[hydroxy-(4-methylphenyl)sulfonylmethyl]-6-methoxyoxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4S,5R,6S)-2-[hydroxy-(4-methylphenyl)sulfonylmethyl]-6-methoxyoxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4S,5R,6S)-2-[hydroxy-(4-methylphenyl)sulfonylmethyl]-6-methoxyoxane-3,4,5-triol is CO[C@H]1O[C@H](C(O)S(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6S)-2-[hydroxy-(4-methylphenyl)sulfonylmethyl]-6-methoxyoxane-3,4,5-triol?
The InChIKey is QAXBSJMIBAAAPB-JXXSAXMXSA-N. The full InChI is InChI=1S/C14H20O8S/c1-7-3-5-8(6-4-7)23(19,20)13(18)12-10(16)9(15)11(17)14(21-2)22-12/h3-6,9-18H,1-2H3/t9-,10-,11+,12-,13?,14-/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-2-[hydroxy-(4-methylphenyl)sulfonylmethyl]-6-methoxyoxane-3,4,5-triol?
(2S,3S,4S,5R,6S)-2-[hydroxy-(4-methylphenyl)sulfonylmethyl]-6-methoxyoxane-3,4,5-triol has a molecular weight of 348.37 g/mol, XLogP of -1.46, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-2-[hydroxy-(4-methylphenyl)sulfonylmethyl]-6-methoxyoxane-3,4,5-triol is sourced from PubChem (CID 54218560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).