[(2S)-2-hydroxy-2-[(2S)-6-methyl-6-phenylsulfanyloxan-2-yl]ethyl] methanesulfonate

C15H22O5S2 — CID 135050634

IUPAC[(2S)-2-hydroxy-2-[(2S)-6-methyl-6-phenylsulfanyloxan-2-yl]ethyl] methanesulfonate
SMILESCC1(Sc2ccccc2)CCC[C@@H]([C@@H](O)COS(C)(=O)=O)O1
InChIInChI=1S/C15H22O5S2/c1-15(21-12-7-4-3-5-8-12)10-6-9-14(20-15)13(16)11-19-22(2,17)18/h3-5,7-8,13-14,16H,6,9-11H2,1-2H3/t13-,14-,15?/m0/s1
InChIKeyXZNVWPZBRHLELO-ZYOSVBKOSA-N
MW346.47 g/mol
LogP2.40
Rot. Bonds6

About [(2S)-2-hydroxy-2-[(2S)-6-methyl-6-phenylsulfanyloxan-2-yl]ethyl] methanesulfonate

[(2S)-2-hydroxy-2-[(2S)-6-methyl-6-phenylsulfanyloxan-2-yl]ethyl] methanesulfonate (PubChem CID 135050634) has the molecular formula C15H22O5S2 and a molecular weight of 346.47 g/mol. Its IUPAC name is [(2S)-2-hydroxy-2-[(2S)-6-methyl-6-phenylsulfanyloxan-2-yl]ethyl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-2-[(2S)-6-methyl-6-phenylsulfanyloxan-2-yl]ethyl] methanesulfonate
PubChem CID135050634
Molecular FormulaC15H22O5S2
Molecular Weight346.47 g/mol
Exact Mass346.09
IUPAC Name[(2S)-2-hydroxy-2-[(2S)-6-methyl-6-phenylsulfanyloxan-2-yl]ethyl] methanesulfonate
SMILESCC1(Sc2ccccc2)CCC[C@@H]([C@@H](O)COS(C)(=O)=O)O1
InChIInChI=1S/C15H22O5S2/c1-15(21-12-7-4-3-5-8-12)10-6-9-14(20-15)13(16)11-19-22(2,17)18/h3-5,7-8,13-14,16H,6,9-11H2,1-2H3/t13-,14-,15?/m0/s1
InChIKeyXZNVWPZBRHLELO-ZYOSVBKOSA-N
XLogP2.40
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

phenyl thio-beta-D-galactopyranoside
CID 2802071
4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanylbenzenesulfonamide
CID 168266201
alpha-D-Glucopyranoside, phenyl 1-thio-
CID 54171670
Phenyl beta-D-thiogalactopyranoside
CID 314404
4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzenesulfonamide
CID 172453855
2-[2-(Benzenesulfonyl)-1,1-difluoropentyl]-1,4-dioxane
CID 10688148
Phenyl 1-thio-beta-D-xylopyranoside
CID 10466912
Phenyl 1-thio-beta-D-glucopyranoside
CID 10934592
Phenyl alpha-D-thiomannopyranoside
CID 10945584
Phenyl-1-thio-beta-d-glucopyranoside
CID 14212241
Phenyl 1-thio-alpha-l-arabinopyranoside
CID 15489179
B-[2-Fluoro-6-(trifluoromethyl)-3-pyridinyl]boronic Acid
CID 46782750

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-2-[(2S)-6-methyl-6-phenylsulfanyloxan-2-yl]ethyl] methanesulfonate?
The IUPAC name of [(2S)-2-hydroxy-2-[(2S)-6-methyl-6-phenylsulfanyloxan-2-yl]ethyl] methanesulfonate (CID 135050634) is [(2S)-2-hydroxy-2-[(2S)-6-methyl-6-phenylsulfanyloxan-2-yl]ethyl] methanesulfonate.
What is the SMILES notation for [(2S)-2-hydroxy-2-[(2S)-6-methyl-6-phenylsulfanyloxan-2-yl]ethyl] methanesulfonate?
The canonical SMILES for [(2S)-2-hydroxy-2-[(2S)-6-methyl-6-phenylsulfanyloxan-2-yl]ethyl] methanesulfonate is CC1(Sc2ccccc2)CCC[C@@H]([C@@H](O)COS(C)(=O)=O)O1.
What is the InChIKey of [(2S)-2-hydroxy-2-[(2S)-6-methyl-6-phenylsulfanyloxan-2-yl]ethyl] methanesulfonate?
The InChIKey is XZNVWPZBRHLELO-ZYOSVBKOSA-N. The full InChI is InChI=1S/C15H22O5S2/c1-15(21-12-7-4-3-5-8-12)10-6-9-14(20-15)13(16)11-19-22(2,17)18/h3-5,7-8,13-14,16H,6,9-11H2,1-2H3/t13-,14-,15?/m0/s1.
What are the key properties of [(2S)-2-hydroxy-2-[(2S)-6-methyl-6-phenylsulfanyloxan-2-yl]ethyl] methanesulfonate?
[(2S)-2-hydroxy-2-[(2S)-6-methyl-6-phenylsulfanyloxan-2-yl]ethyl] methanesulfonate has a molecular weight of 346.47 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-2-[(2S)-6-methyl-6-phenylsulfanyloxan-2-yl]ethyl] methanesulfonate is sourced from PubChem (CID 135050634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).