(2S,3S,4S,5S)-2-[(4-methylphenyl)sulfonylmethyl]-6-phenylmethoxyoxane-3,4,5-triol

C20H24O7S — CID 23392918

IUPAC(2S,3S,4S,5S)-2-[(4-methylphenyl)sulfonylmethyl]-6-phenylmethoxyoxane-3,4,5-triol
SMILESCc1ccc(S(=O)(=O)C[C@H]2OC(OCc3ccccc3)[C@@H](O)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C20H24O7S/c1-13-7-9-15(10-8-13)28(24,25)12-16-17(21)18(22)19(23)20(27-16)26-11-14-5-3-2-4-6-14/h2-10,16-23H,11-12H2,1H3/t16-,17-,18+,19+,20?/m1/s1
InChIKeyNFSODDXNWCVHBA-WYGKVCCSSA-N
MW408.47 g/mol
LogP0.79
Rot. Bonds6

About (2S,3S,4S,5S)-2-[(4-methylphenyl)sulfonylmethyl]-6-phenylmethoxyoxane-3,4,5-triol

(2S,3S,4S,5S)-2-[(4-methylphenyl)sulfonylmethyl]-6-phenylmethoxyoxane-3,4,5-triol (PubChem CID 23392918) has the molecular formula C20H24O7S and a molecular weight of 408.47 g/mol. Its IUPAC name is (2S,3S,4S,5S)-2-[(4-methylphenyl)sulfonylmethyl]-6-phenylmethoxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4S,5S)-2-[(4-methylphenyl)sulfonylmethyl]-6-phenylmethoxyoxane-3,4,5-triol
PubChem CID23392918
Molecular FormulaC20H24O7S
Molecular Weight408.47 g/mol
Exact Mass408.12
IUPAC Name(2S,3S,4S,5S)-2-[(4-methylphenyl)sulfonylmethyl]-6-phenylmethoxyoxane-3,4,5-triol
SMILESCc1ccc(S(=O)(=O)C[C@H]2OC(OCc3ccccc3)[C@@H](O)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C20H24O7S/c1-13-7-9-15(10-8-13)28(24,25)12-16-17(21)18(22)19(23)20(27-16)26-11-14-5-3-2-4-6-14/h2-10,16-23H,11-12H2,1H3/t16-,17-,18+,19+,20?/m1/s1
InChIKeyNFSODDXNWCVHBA-WYGKVCCSSA-N
XLogP0.79
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-2-[(4-methylphenyl)sulfonylmethyl]-6-phenylmethoxyoxane-3,4,5-triol?
The IUPAC name of (2S,3S,4S,5S)-2-[(4-methylphenyl)sulfonylmethyl]-6-phenylmethoxyoxane-3,4,5-triol (CID 23392918) is (2S,3S,4S,5S)-2-[(4-methylphenyl)sulfonylmethyl]-6-phenylmethoxyoxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4S,5S)-2-[(4-methylphenyl)sulfonylmethyl]-6-phenylmethoxyoxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4S,5S)-2-[(4-methylphenyl)sulfonylmethyl]-6-phenylmethoxyoxane-3,4,5-triol is Cc1ccc(S(=O)(=O)C[C@H]2OC(OCc3ccccc3)[C@@H](O)[C@@H](O)[C@@H]2O)cc1.
What is the InChIKey of (2S,3S,4S,5S)-2-[(4-methylphenyl)sulfonylmethyl]-6-phenylmethoxyoxane-3,4,5-triol?
The InChIKey is NFSODDXNWCVHBA-WYGKVCCSSA-N. The full InChI is InChI=1S/C20H24O7S/c1-13-7-9-15(10-8-13)28(24,25)12-16-17(21)18(22)19(23)20(27-16)26-11-14-5-3-2-4-6-14/h2-10,16-23H,11-12H2,1H3/t16-,17-,18+,19+,20?/m1/s1.
What are the key properties of (2S,3S,4S,5S)-2-[(4-methylphenyl)sulfonylmethyl]-6-phenylmethoxyoxane-3,4,5-triol?
(2S,3S,4S,5S)-2-[(4-methylphenyl)sulfonylmethyl]-6-phenylmethoxyoxane-3,4,5-triol has a molecular weight of 408.47 g/mol, XLogP of 0.79, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-2-[(4-methylphenyl)sulfonylmethyl]-6-phenylmethoxyoxane-3,4,5-triol is sourced from PubChem (CID 23392918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).