[(2S,3S)-2,3-dihydroxy-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate

C18H22O8S2 — CID 10938915

IUPAC[(2S,3S)-2,3-dihydroxy-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](O)[C@@H](O)COS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H22O8S2/c1-13-3-7-15(8-4-13)27(21,22)25-11-17(19)18(20)12-26-28(23,24)16-9-5-14(2)6-10-16/h3-10,17-20H,11-12H2,1-2H3/t17-,18-/m0/s1
InChIKeyFOQGPMGPNUYCOK-ROUUACIJSA-N
MW430.50 g/mol
LogP1.14
Rot. Bonds9

About [(2S,3S)-2,3-dihydroxy-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate

[(2S,3S)-2,3-dihydroxy-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate (PubChem CID 10938915) has the molecular formula C18H22O8S2 and a molecular weight of 430.50 g/mol. Its IUPAC name is [(2S,3S)-2,3-dihydroxy-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3S)-2,3-dihydroxy-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate
PubChem CID10938915
Molecular FormulaC18H22O8S2
Molecular Weight430.50 g/mol
Exact Mass430.08
IUPAC Name[(2S,3S)-2,3-dihydroxy-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](O)[C@@H](O)COS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H22O8S2/c1-13-3-7-15(8-4-13)27(21,22)25-11-17(19)18(20)12-26-28(23,24)16-9-5-14(2)6-10-16/h3-10,17-20H,11-12H2,1-2H3/t17-,18-/m0/s1
InChIKeyFOQGPMGPNUYCOK-ROUUACIJSA-N
XLogP1.14
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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,3S)-2,3-dihydroxy-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3S)-2,3-dihydroxy-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate (CID 10938915) is [(2S,3S)-2,3-dihydroxy-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3S)-2,3-dihydroxy-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3S)-2,3-dihydroxy-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H](O)[C@@H](O)COS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2S,3S)-2,3-dihydroxy-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate?
The InChIKey is FOQGPMGPNUYCOK-ROUUACIJSA-N. The full InChI is InChI=1S/C18H22O8S2/c1-13-3-7-15(8-4-13)27(21,22)25-11-17(19)18(20)12-26-28(23,24)16-9-5-14(2)6-10-16/h3-10,17-20H,11-12H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of [(2S,3S)-2,3-dihydroxy-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate?
[(2S,3S)-2,3-dihydroxy-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate has a molecular weight of 430.50 g/mol, XLogP of 1.14, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2,3-dihydroxy-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10938915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).