(3R,6S)-2-(hydroxymethyl)-4-[4-(4-methylphenyl)sulfonyltriazol-1-yl]-6-methylsulfanyloxane-3,5-diol

C16H21N3O6S2 — CID 70898517

IUPAC(3R,6S)-2-(hydroxymethyl)-4-[4-(4-methylphenyl)sulfonyltriazol-1-yl]-6-methylsulfanyloxane-3,5-diol
SMILESCS[C@@H]1OC(CO)[C@H](O)C(n2cc(S(=O)(=O)c3ccc(C)cc3)nn2)C1O
InChIInChI=1S/C16H21N3O6S2/c1-9-3-5-10(6-4-9)27(23,24)12-7-19(18-17-12)13-14(21)11(8-20)25-16(26-2)15(13)22/h3-7,11,13-16,20-22H,8H2,1-2H3/t11?,13?,14-,15?,16-/m0/s1
InChIKeyWFLPBKKVJHMKHK-QQBGCWKKSA-N
MW415.49 g/mol
LogP-0.24
Rot. Bonds5

About (3R,6S)-2-(hydroxymethyl)-4-[4-(4-methylphenyl)sulfonyltriazol-1-yl]-6-methylsulfanyloxane-3,5-diol

(3R,6S)-2-(hydroxymethyl)-4-[4-(4-methylphenyl)sulfonyltriazol-1-yl]-6-methylsulfanyloxane-3,5-diol (PubChem CID 70898517) has the molecular formula C16H21N3O6S2 and a molecular weight of 415.49 g/mol. Its IUPAC name is (3R,6S)-2-(hydroxymethyl)-4-[4-(4-methylphenyl)sulfonyltriazol-1-yl]-6-methylsulfanyloxane-3,5-diol.

Molecular Properties

Compound Name(3R,6S)-2-(hydroxymethyl)-4-[4-(4-methylphenyl)sulfonyltriazol-1-yl]-6-methylsulfanyloxane-3,5-diol
PubChem CID70898517
Molecular FormulaC16H21N3O6S2
Molecular Weight415.49 g/mol
Exact Mass415.09
IUPAC Name(3R,6S)-2-(hydroxymethyl)-4-[4-(4-methylphenyl)sulfonyltriazol-1-yl]-6-methylsulfanyloxane-3,5-diol
SMILESCS[C@@H]1OC(CO)[C@H](O)C(n2cc(S(=O)(=O)c3ccc(C)cc3)nn2)C1O
InChIInChI=1S/C16H21N3O6S2/c1-9-3-5-10(6-4-9)27(23,24)12-7-19(18-17-12)13-14(21)11(8-20)25-16(26-2)15(13)22/h3-7,11,13-16,20-22H,8H2,1-2H3/t11?,13?,14-,15?,16-/m0/s1
InChIKeyWFLPBKKVJHMKHK-QQBGCWKKSA-N
XLogP-0.24
TPSA134.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-2-(hydroxymethyl)-4-[4-(4-methylphenyl)sulfonyltriazol-1-yl]-6-methylsulfanyloxane-3,5-diol?
The IUPAC name of (3R,6S)-2-(hydroxymethyl)-4-[4-(4-methylphenyl)sulfonyltriazol-1-yl]-6-methylsulfanyloxane-3,5-diol (CID 70898517) is (3R,6S)-2-(hydroxymethyl)-4-[4-(4-methylphenyl)sulfonyltriazol-1-yl]-6-methylsulfanyloxane-3,5-diol.
What is the SMILES notation for (3R,6S)-2-(hydroxymethyl)-4-[4-(4-methylphenyl)sulfonyltriazol-1-yl]-6-methylsulfanyloxane-3,5-diol?
The canonical SMILES for (3R,6S)-2-(hydroxymethyl)-4-[4-(4-methylphenyl)sulfonyltriazol-1-yl]-6-methylsulfanyloxane-3,5-diol is CS[C@@H]1OC(CO)[C@H](O)C(n2cc(S(=O)(=O)c3ccc(C)cc3)nn2)C1O.
What is the InChIKey of (3R,6S)-2-(hydroxymethyl)-4-[4-(4-methylphenyl)sulfonyltriazol-1-yl]-6-methylsulfanyloxane-3,5-diol?
The InChIKey is WFLPBKKVJHMKHK-QQBGCWKKSA-N. The full InChI is InChI=1S/C16H21N3O6S2/c1-9-3-5-10(6-4-9)27(23,24)12-7-19(18-17-12)13-14(21)11(8-20)25-16(26-2)15(13)22/h3-7,11,13-16,20-22H,8H2,1-2H3/t11?,13?,14-,15?,16-/m0/s1.
What are the key properties of (3R,6S)-2-(hydroxymethyl)-4-[4-(4-methylphenyl)sulfonyltriazol-1-yl]-6-methylsulfanyloxane-3,5-diol?
(3R,6S)-2-(hydroxymethyl)-4-[4-(4-methylphenyl)sulfonyltriazol-1-yl]-6-methylsulfanyloxane-3,5-diol has a molecular weight of 415.49 g/mol, XLogP of -0.24, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-2-(hydroxymethyl)-4-[4-(4-methylphenyl)sulfonyltriazol-1-yl]-6-methylsulfanyloxane-3,5-diol is sourced from PubChem (CID 70898517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).