(2S,5R,6S)-2-[4-(benzenesulfonyl)phenyl]-5-benzylsulfanyl-6-methoxy-2-methyloxan-3-one

C26H26O5S2 — CID 10994492

IUPAC(2S,5R,6S)-2-[4-(benzenesulfonyl)phenyl]-5-benzylsulfanyl-6-methoxy-2-methyloxan-3-one
SMILESCO[C@H]1O[C@@](C)(c2ccc(S(=O)(=O)c3ccccc3)cc2)C(=O)C[C@H]1SCc1ccccc1
InChIInChI=1S/C26H26O5S2/c1-26(20-13-15-22(16-14-20)33(28,29)21-11-7-4-8-12-21)24(27)17-23(25(30-2)31-26)32-18-19-9-5-3-6-10-19/h3-16,23,25H,17-18H2,1-2H3/t23-,25+,26+/m1/s1
InChIKeyIUBLVJHNEXFRGZ-AFESJLNVSA-N
MW482.62 g/mol
LogP5.00
Rot. Bonds7

About (2S,5R,6S)-2-[4-(benzenesulfonyl)phenyl]-5-benzylsulfanyl-6-methoxy-2-methyloxan-3-one

(2S,5R,6S)-2-[4-(benzenesulfonyl)phenyl]-5-benzylsulfanyl-6-methoxy-2-methyloxan-3-one (PubChem CID 10994492) has the molecular formula C26H26O5S2 and a molecular weight of 482.62 g/mol. Its IUPAC name is (2S,5R,6S)-2-[4-(benzenesulfonyl)phenyl]-5-benzylsulfanyl-6-methoxy-2-methyloxan-3-one.

Molecular Properties

Compound Name(2S,5R,6S)-2-[4-(benzenesulfonyl)phenyl]-5-benzylsulfanyl-6-methoxy-2-methyloxan-3-one
PubChem CID10994492
Molecular FormulaC26H26O5S2
Molecular Weight482.62 g/mol
Exact Mass482.12
IUPAC Name(2S,5R,6S)-2-[4-(benzenesulfonyl)phenyl]-5-benzylsulfanyl-6-methoxy-2-methyloxan-3-one
SMILESCO[C@H]1O[C@@](C)(c2ccc(S(=O)(=O)c3ccccc3)cc2)C(=O)C[C@H]1SCc1ccccc1
InChIInChI=1S/C26H26O5S2/c1-26(20-13-15-22(16-14-20)33(28,29)21-11-7-4-8-12-21)24(27)17-23(25(30-2)31-26)32-18-19-9-5-3-6-10-19/h3-16,23,25H,17-18H2,1-2H3/t23-,25+,26+/m1/s1
InChIKeyIUBLVJHNEXFRGZ-AFESJLNVSA-N
XLogP5.00
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S)-2-[4-(benzenesulfonyl)phenyl]-5-benzylsulfanyl-6-methoxy-2-methyloxan-3-one?
The IUPAC name of (2S,5R,6S)-2-[4-(benzenesulfonyl)phenyl]-5-benzylsulfanyl-6-methoxy-2-methyloxan-3-one (CID 10994492) is (2S,5R,6S)-2-[4-(benzenesulfonyl)phenyl]-5-benzylsulfanyl-6-methoxy-2-methyloxan-3-one.
What is the SMILES notation for (2S,5R,6S)-2-[4-(benzenesulfonyl)phenyl]-5-benzylsulfanyl-6-methoxy-2-methyloxan-3-one?
The canonical SMILES for (2S,5R,6S)-2-[4-(benzenesulfonyl)phenyl]-5-benzylsulfanyl-6-methoxy-2-methyloxan-3-one is CO[C@H]1O[C@@](C)(c2ccc(S(=O)(=O)c3ccccc3)cc2)C(=O)C[C@H]1SCc1ccccc1.
What is the InChIKey of (2S,5R,6S)-2-[4-(benzenesulfonyl)phenyl]-5-benzylsulfanyl-6-methoxy-2-methyloxan-3-one?
The InChIKey is IUBLVJHNEXFRGZ-AFESJLNVSA-N. The full InChI is InChI=1S/C26H26O5S2/c1-26(20-13-15-22(16-14-20)33(28,29)21-11-7-4-8-12-21)24(27)17-23(25(30-2)31-26)32-18-19-9-5-3-6-10-19/h3-16,23,25H,17-18H2,1-2H3/t23-,25+,26+/m1/s1.
What are the key properties of (2S,5R,6S)-2-[4-(benzenesulfonyl)phenyl]-5-benzylsulfanyl-6-methoxy-2-methyloxan-3-one?
(2S,5R,6S)-2-[4-(benzenesulfonyl)phenyl]-5-benzylsulfanyl-6-methoxy-2-methyloxan-3-one has a molecular weight of 482.62 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6S)-2-[4-(benzenesulfonyl)phenyl]-5-benzylsulfanyl-6-methoxy-2-methyloxan-3-one is sourced from PubChem (CID 10994492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).