[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate

C28H31ClO6S — CID 89087652

IUPAC[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCCOc1ccc(Cc2cc([C@H]3C[C@@H](O)C[C@@H](COS(=O)(=O)c4ccc(C)cc4)O3)ccc2Cl)cc1
InChIInChI=1S/C28H31ClO6S/c1-3-33-24-9-6-20(7-10-24)14-22-15-21(8-13-27(22)29)28-17-23(30)16-25(35-28)18-34-36(31,32)26-11-4-19(2)5-12-26/h4-13,15,23,25,28,30H,3,14,16-18H2,1-2H3/t23-,25-,28+/m0/s1
InChIKeyFTFIONAGXFAQSN-YRLRHBCXSA-N
MW531.07 g/mol
LogP5.62
Rot. Bonds9

About [(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate

[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 89087652) has the molecular formula C28H31ClO6S and a molecular weight of 531.07 g/mol. Its IUPAC name is [(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID89087652
Molecular FormulaC28H31ClO6S
Molecular Weight531.07 g/mol
Exact Mass530.15
IUPAC Name[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCCOc1ccc(Cc2cc([C@H]3C[C@@H](O)C[C@@H](COS(=O)(=O)c4ccc(C)cc4)O3)ccc2Cl)cc1
InChIInChI=1S/C28H31ClO6S/c1-3-33-24-9-6-20(7-10-24)14-22-15-21(8-13-27(22)29)28-17-23(30)16-25(35-28)18-34-36(31,32)26-11-4-19(2)5-12-26/h4-13,15,23,25,28,30H,3,14,16-18H2,1-2H3/t23-,25-,28+/m0/s1
InChIKeyFTFIONAGXFAQSN-YRLRHBCXSA-N
XLogP5.62
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.07
LogP ≤ 55.62
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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Frequently Asked Questions

What is the IUPAC name of [(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate (CID 89087652) is [(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate is CCOc1ccc(Cc2cc([C@H]3C[C@@H](O)C[C@@H](COS(=O)(=O)c4ccc(C)cc4)O3)ccc2Cl)cc1.
What is the InChIKey of [(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is FTFIONAGXFAQSN-YRLRHBCXSA-N. The full InChI is InChI=1S/C28H31ClO6S/c1-3-33-24-9-6-20(7-10-24)14-22-15-21(8-13-27(22)29)28-17-23(30)16-25(35-28)18-34-36(31,32)26-11-4-19(2)5-12-26/h4-13,15,23,25,28,30H,3,14,16-18H2,1-2H3/t23-,25-,28+/m0/s1.
What are the key properties of [(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 531.07 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 89087652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).