[(2R,3S)-1,1-dimethoxy-3-(4-methylphenyl)sulfinylbutan-2-yl] methanesulfonate

C14H22O6S2 — CID 23259853

IUPAC[(2R,3S)-1,1-dimethoxy-3-(4-methylphenyl)sulfinylbutan-2-yl] methanesulfonate
SMILESCOC(OC)[C@@H](OS(C)(=O)=O)[C@H](C)S(=O)c1ccc(C)cc1
InChIInChI=1S/C14H22O6S2/c1-10-6-8-12(9-7-10)21(15)11(2)13(14(18-3)19-4)20-22(5,16)17/h6-9,11,13-14H,1-5H3/t11-,13-,21?/m0/s1
InChIKeyVCCBMOHFEOIUIE-SCCSQDKUSA-N
MW350.46 g/mol
LogP1.45
Rot. Bonds8

About [(2R,3S)-1,1-dimethoxy-3-(4-methylphenyl)sulfinylbutan-2-yl] methanesulfonate

[(2R,3S)-1,1-dimethoxy-3-(4-methylphenyl)sulfinylbutan-2-yl] methanesulfonate (PubChem CID 23259853) has the molecular formula C14H22O6S2 and a molecular weight of 350.46 g/mol. Its IUPAC name is [(2R,3S)-1,1-dimethoxy-3-(4-methylphenyl)sulfinylbutan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R,3S)-1,1-dimethoxy-3-(4-methylphenyl)sulfinylbutan-2-yl] methanesulfonate
PubChem CID23259853
Molecular FormulaC14H22O6S2
Molecular Weight350.46 g/mol
Exact Mass350.09
IUPAC Name[(2R,3S)-1,1-dimethoxy-3-(4-methylphenyl)sulfinylbutan-2-yl] methanesulfonate
SMILESCOC(OC)[C@@H](OS(C)(=O)=O)[C@H](C)S(=O)c1ccc(C)cc1
InChIInChI=1S/C14H22O6S2/c1-10-6-8-12(9-7-10)21(15)11(2)13(14(18-3)19-4)20-22(5,16)17/h6-9,11,13-14H,1-5H3/t11-,13-,21?/m0/s1
InChIKeyVCCBMOHFEOIUIE-SCCSQDKUSA-N
XLogP1.45
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-iodo-2-[(S)-(4-methylphenyl)sulfinyl]ethyl] methanesulfonate
CID 11794621
1-[(1S)-1-chloroethyl]sulfinyl-4-methylbenzene
CID 102275551
(2S,3R)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]butanenitrile
CID 11020514
1-[(S)-[(S)-chloro(dimethoxyphosphoryl)methyl]sulfinyl]-4-methylbenzene
CID 10968485
1-(difluoromethylsulfinyl)-4-methylbenzene
CID 586872
(4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]pentan-3-one
CID 10060133
1-(2,2-dimethoxyethylsulfinyl)-4-methylbenzene
CID 66220895
methyl (2R,3R)-4-methyl-3-(4-methylphenyl)sulfinyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 102480358
(2S,4R,5S)-1,5-bis[(4-methylphenyl)sulfinyl]hexane-2,4-diol
CID 102094169
1-(2,5-dimethylphenyl)ethyl methanesulfonate
CID 102620749
N-ethyl-2-(4-methylphenyl)sulfinyl-1-phenylpropan-1-amine
CID 64658471
ethane;1-methyl-4-(4-methylphenyl)sulfinylbenzene
CID 91610736

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-1,1-dimethoxy-3-(4-methylphenyl)sulfinylbutan-2-yl] methanesulfonate?
The IUPAC name of [(2R,3S)-1,1-dimethoxy-3-(4-methylphenyl)sulfinylbutan-2-yl] methanesulfonate (CID 23259853) is [(2R,3S)-1,1-dimethoxy-3-(4-methylphenyl)sulfinylbutan-2-yl] methanesulfonate.
What is the SMILES notation for [(2R,3S)-1,1-dimethoxy-3-(4-methylphenyl)sulfinylbutan-2-yl] methanesulfonate?
The canonical SMILES for [(2R,3S)-1,1-dimethoxy-3-(4-methylphenyl)sulfinylbutan-2-yl] methanesulfonate is COC(OC)[C@@H](OS(C)(=O)=O)[C@H](C)S(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R,3S)-1,1-dimethoxy-3-(4-methylphenyl)sulfinylbutan-2-yl] methanesulfonate?
The InChIKey is VCCBMOHFEOIUIE-SCCSQDKUSA-N. The full InChI is InChI=1S/C14H22O6S2/c1-10-6-8-12(9-7-10)21(15)11(2)13(14(18-3)19-4)20-22(5,16)17/h6-9,11,13-14H,1-5H3/t11-,13-,21?/m0/s1.
What are the key properties of [(2R,3S)-1,1-dimethoxy-3-(4-methylphenyl)sulfinylbutan-2-yl] methanesulfonate?
[(2R,3S)-1,1-dimethoxy-3-(4-methylphenyl)sulfinylbutan-2-yl] methanesulfonate has a molecular weight of 350.46 g/mol, XLogP of 1.45, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-1,1-dimethoxy-3-(4-methylphenyl)sulfinylbutan-2-yl] methanesulfonate is sourced from PubChem (CID 23259853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).