[(2R,3R,4S,5R)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]methanol

C16H22O5S — CID 134844362

IUPAC[(2R,3R,4S,5R)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]methanol
SMILESC=CC[C@H]1O[C@H](CO)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H22O5S/c1-3-7-14-13(16(20-2)15(10-17)21-14)11-22(18,19)12-8-5-4-6-9-12/h3-6,8-9,13-17H,1,7,10-11H2,2H3/t13-,14+,15+,16+/m0/s1
InChIKeyZGHFAZGJFOVVHX-ZJIFWQFVSA-N
MW326.41 g/mol
LogP1.43
Rot. Bonds7

About [(2R,3R,4S,5R)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]methanol

[(2R,3R,4S,5R)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]methanol (PubChem CID 134844362) has the molecular formula C16H22O5S and a molecular weight of 326.41 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]methanol
PubChem CID134844362
Molecular FormulaC16H22O5S
Molecular Weight326.41 g/mol
Exact Mass326.12
IUPAC Name[(2R,3R,4S,5R)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]methanol
SMILESC=CC[C@H]1O[C@H](CO)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H22O5S/c1-3-7-14-13(16(20-2)15(10-17)21-14)11-22(18,19)12-8-5-4-6-9-12/h3-6,8-9,13-17H,1,7,10-11H2,2H3/t13-,14+,15+,16+/m0/s1
InChIKeyZGHFAZGJFOVVHX-ZJIFWQFVSA-N
XLogP1.43
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methanol
CID 44303478
[(2R,4R,5S)-4-fluoro-5-[(4-methylphenyl)sulfinylmethyl]oxolan-2-yl]methanol
CID 134934219
(3R,4R,5R)-2-(benzenesulfonylmethyl)-5-(dimethoxymethyl)-3,4-dimethyloxolan-2-ol
CID 11824127
(S)-3-((2R,3R,4R,5S)-5-Allyl-3-hydroxy-4-((phenylsulfonyl)methyl)tetrahydrofuran-2-yl)propane-1,2-diol
CID 58077742
2-(Benzenesulfonyl)-4,5-dimethoxy-6-(methoxymethyl)oxan-3-ol
CID 397411
(1R)-1-[(2S,3S)-3-butyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]propan-1-ol
CID 10852607
[(2R)-2-hydroxy-2-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]ethyl] 4-methylbenzenesulfonate
CID 11397575
(2S,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-ol
CID 11408460
(2R,3S)-5-(benzenesulfonyl)-2-[(2S)-but-3-en-2-yl]-3-methyloxolane
CID 11822031
1-[(Benzenesulfonyl)(methoxy)methyl]cyclohexan-1-ol
CID 13215962
(2R,4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylhept-6-ene-2,4-diol
CID 14167466
(2S,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-(4-methylphenyl)sulfanyloxolane-3,4-diol
CID 15946910

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]methanol?
The IUPAC name of [(2R,3R,4S,5R)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]methanol (CID 134844362) is [(2R,3R,4S,5R)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]methanol.
What is the SMILES notation for [(2R,3R,4S,5R)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]methanol?
The canonical SMILES for [(2R,3R,4S,5R)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]methanol is C=CC[C@H]1O[C@H](CO)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]methanol?
The InChIKey is ZGHFAZGJFOVVHX-ZJIFWQFVSA-N. The full InChI is InChI=1S/C16H22O5S/c1-3-7-14-13(16(20-2)15(10-17)21-14)11-22(18,19)12-8-5-4-6-9-12/h3-6,8-9,13-17H,1,7,10-11H2,2H3/t13-,14+,15+,16+/m0/s1.
What are the key properties of [(2R,3R,4S,5R)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]methanol?
[(2R,3R,4S,5R)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]methanol has a molecular weight of 326.41 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]methanol is sourced from PubChem (CID 134844362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).