[(2S)-2-hydroxy-2-[(2S)-6-phenylsulfanyl-6-propan-2-yloxan-2-yl]ethyl] methanesulfonate

C17H26O5S2 — CID 135050718

IUPAC[(2S)-2-hydroxy-2-[(2S)-6-phenylsulfanyl-6-propan-2-yloxan-2-yl]ethyl] methanesulfonate
SMILESCC(C)C1(Sc2ccccc2)CCC[C@@H]([C@@H](O)COS(C)(=O)=O)O1
InChIInChI=1S/C17H26O5S2/c1-13(2)17(23-14-8-5-4-6-9-14)11-7-10-16(22-17)15(18)12-21-24(3,19)20/h4-6,8-9,13,15-16,18H,7,10-12H2,1-3H3/t15-,16-,17?/m0/s1
InChIKeyKKOPJTRIUZEZST-PYNWJHIZSA-N
MW374.52 g/mol
LogP3.04
Rot. Bonds7

About [(2S)-2-hydroxy-2-[(2S)-6-phenylsulfanyl-6-propan-2-yloxan-2-yl]ethyl] methanesulfonate

[(2S)-2-hydroxy-2-[(2S)-6-phenylsulfanyl-6-propan-2-yloxan-2-yl]ethyl] methanesulfonate (PubChem CID 135050718) has the molecular formula C17H26O5S2 and a molecular weight of 374.52 g/mol. Its IUPAC name is [(2S)-2-hydroxy-2-[(2S)-6-phenylsulfanyl-6-propan-2-yloxan-2-yl]ethyl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-2-[(2S)-6-phenylsulfanyl-6-propan-2-yloxan-2-yl]ethyl] methanesulfonate
PubChem CID135050718
Molecular FormulaC17H26O5S2
Molecular Weight374.52 g/mol
Exact Mass374.12
IUPAC Name[(2S)-2-hydroxy-2-[(2S)-6-phenylsulfanyl-6-propan-2-yloxan-2-yl]ethyl] methanesulfonate
SMILESCC(C)C1(Sc2ccccc2)CCC[C@@H]([C@@H](O)COS(C)(=O)=O)O1
InChIInChI=1S/C17H26O5S2/c1-13(2)17(23-14-8-5-4-6-9-14)11-7-10-16(22-17)15(18)12-21-24(3,19)20/h4-6,8-9,13,15-16,18H,7,10-12H2,1-3H3/t15-,16-,17?/m0/s1
InChIKeyKKOPJTRIUZEZST-PYNWJHIZSA-N
XLogP3.04
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S)-2-hydroxy-2-[(2S)-6-phenylsulfanyl-6-propan-2-yloxan-2-yl]ethyl] methanesulfonate with MolForge

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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
(3R,4S)-2-(benzenesulfonyl)-3-methylnon-1-en-4-ol
CID 14891593
(4R,5S)-4-[1-(benzenesulfonyl)ethenyl]decan-5-ol
CID 14891604
(4R,5R)-4-[1-(benzenesulfonyl)ethenyl]decan-5-ol
CID 14891605
(1S,2R)-3-(benzenesulfonyl)-1-cyclohexyl-2-methylbut-3-en-1-ol
CID 134931126
(S)-3-((2R,3R,4R,5S)-5-Allyl-3-hydroxy-4-((phenylsulfonyl)methyl)tetrahydrofuran-2-yl)propane-1,2-diol
CID 58077742
(1R)-1-[(2S,3S)-3-butyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]propan-1-ol
CID 10852607
1-[(Benzenesulfonyl)(methoxy)methyl]cyclohexan-1-ol
CID 13215962
1-Cyclohexyl-2-methoxy-2-(phenylsulfanyl)ethanol
CID 14227217
(2R,3S)-6-(benzenesulfonyl)-2-[(2S)-butan-2-yl]-3-methyloxane
CID 14608964
(3R,4R)-2-(benzenesulfonyl)-3-methylnon-1-en-4-ol
CID 14891594
(3R,4S,6R)-4-(benzenesulfonyl)-3-ethyl-6-methyloxan-3-ol
CID 101176021

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-2-[(2S)-6-phenylsulfanyl-6-propan-2-yloxan-2-yl]ethyl] methanesulfonate?
The IUPAC name of [(2S)-2-hydroxy-2-[(2S)-6-phenylsulfanyl-6-propan-2-yloxan-2-yl]ethyl] methanesulfonate (CID 135050718) is [(2S)-2-hydroxy-2-[(2S)-6-phenylsulfanyl-6-propan-2-yloxan-2-yl]ethyl] methanesulfonate.
What is the SMILES notation for [(2S)-2-hydroxy-2-[(2S)-6-phenylsulfanyl-6-propan-2-yloxan-2-yl]ethyl] methanesulfonate?
The canonical SMILES for [(2S)-2-hydroxy-2-[(2S)-6-phenylsulfanyl-6-propan-2-yloxan-2-yl]ethyl] methanesulfonate is CC(C)C1(Sc2ccccc2)CCC[C@@H]([C@@H](O)COS(C)(=O)=O)O1.
What is the InChIKey of [(2S)-2-hydroxy-2-[(2S)-6-phenylsulfanyl-6-propan-2-yloxan-2-yl]ethyl] methanesulfonate?
The InChIKey is KKOPJTRIUZEZST-PYNWJHIZSA-N. The full InChI is InChI=1S/C17H26O5S2/c1-13(2)17(23-14-8-5-4-6-9-14)11-7-10-16(22-17)15(18)12-21-24(3,19)20/h4-6,8-9,13,15-16,18H,7,10-12H2,1-3H3/t15-,16-,17?/m0/s1.
What are the key properties of [(2S)-2-hydroxy-2-[(2S)-6-phenylsulfanyl-6-propan-2-yloxan-2-yl]ethyl] methanesulfonate?
[(2S)-2-hydroxy-2-[(2S)-6-phenylsulfanyl-6-propan-2-yloxan-2-yl]ethyl] methanesulfonate has a molecular weight of 374.52 g/mol, XLogP of 3.04, 7 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-phenylsulfanyl-6-propan-2-yloxan-2-yl]ethyl] methanesulfonate is sourced from PubChem (CID 135050718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).