(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl 4-methylbenzenesulfonate

C14H20O7S2 — CID 117066252

IUPAC(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl 4-methylbenzenesulfonate
SMILESCSC1OC(COS(=O)(=O)c2ccc(C)cc2)C(O)C(O)C1O
InChIInChI=1S/C14H20O7S2/c1-8-3-5-9(6-4-8)23(18,19)20-7-10-11(15)12(16)13(17)14(21-10)22-2/h3-6,10-17H,7H2,1-2H3
InChIKeyABKCHNPPEMEVRB-UHFFFAOYSA-N
MW364.44 g/mol
LogP-0.13
Rot. Bonds5

About (3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl 4-methylbenzenesulfonate

(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl 4-methylbenzenesulfonate (PubChem CID 117066252) has the molecular formula C14H20O7S2 and a molecular weight of 364.44 g/mol. Its IUPAC name is (3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl 4-methylbenzenesulfonate
PubChem CID117066252
Molecular FormulaC14H20O7S2
Molecular Weight364.44 g/mol
Exact Mass364.07
IUPAC Name(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl 4-methylbenzenesulfonate
SMILESCSC1OC(COS(=O)(=O)c2ccc(C)cc2)C(O)C(O)C1O
InChIInChI=1S/C14H20O7S2/c1-8-3-5-9(6-4-8)23(18,19)20-7-10-11(15)12(16)13(17)14(21-10)22-2/h3-6,10-17H,7H2,1-2H3
InChIKeyABKCHNPPEMEVRB-UHFFFAOYSA-N
XLogP-0.13
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3,4,5-trihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate
CID 23207115
[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 155162608
[(2S,3S,4R,5S,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171126888
[(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171122517
[(2R,3S,4S,5R)-3,4-dihydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 154703451
[(2R,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 125029179
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
[(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 23259725
[(5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 87637526
[(3aR,5R,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 54275117
[(3aR,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 131632719
[(3aR,5R,6R,6aR)-2,6-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]methyl 4-methylbenzenesulfonate
CID 102451506

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl 4-methylbenzenesulfonate (CID 117066252) is (3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl 4-methylbenzenesulfonate is CSC1OC(COS(=O)(=O)c2ccc(C)cc2)C(O)C(O)C1O.
What is the InChIKey of (3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is ABKCHNPPEMEVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O7S2/c1-8-3-5-9(6-4-8)23(18,19)20-7-10-11(15)12(16)13(17)14(21-10)22-2/h3-6,10-17H,7H2,1-2H3.
What are the key properties of (3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl 4-methylbenzenesulfonate?
(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl 4-methylbenzenesulfonate has a molecular weight of 364.44 g/mol, XLogP of -0.13, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 117066252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).