[3-[acetyloxy-[4-(benzenesulfonyloxy)phenyl]methyl]-1-[4-(benzenesulfonyloxy)phenyl]-2-methylidenebut-3-enyl] acetate

C34H30O10S2 — CID 10930361

IUPAC[3-[acetyloxy-[4-(benzenesulfonyloxy)phenyl]methyl]-1-[4-(benzenesulfonyloxy)phenyl]-2-methylidenebut-3-enyl] acetate
SMILESC=C(C(=C)C(OC(C)=O)c1ccc(OS(=O)(=O)c2ccccc2)cc1)C(OC(C)=O)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C34H30O10S2/c1-23(33(41-25(3)35)27-15-19-29(20-16-27)43-45(37,38)31-11-7-5-8-12-31)24(2)34(42-26(4)36)28-17-21-30(22-18-28)44-46(39,40)32-13-9-6-10-14-32/h5-22,33-34H,1-2H2,3-4H3
InChIKeyHWJOMRSYWIUCRO-UHFFFAOYSA-N
MW662.74 g/mol
LogP6.24
Rot. Bonds13

About [3-[acetyloxy-[4-(benzenesulfonyloxy)phenyl]methyl]-1-[4-(benzenesulfonyloxy)phenyl]-2-methylidenebut-3-enyl] acetate

[3-[acetyloxy-[4-(benzenesulfonyloxy)phenyl]methyl]-1-[4-(benzenesulfonyloxy)phenyl]-2-methylidenebut-3-enyl] acetate (PubChem CID 10930361) has the molecular formula C34H30O10S2 and a molecular weight of 662.74 g/mol. Its IUPAC name is [3-[acetyloxy-[4-(benzenesulfonyloxy)phenyl]methyl]-1-[4-(benzenesulfonyloxy)phenyl]-2-methylidenebut-3-enyl] acetate.

Molecular Properties

Compound Name[3-[acetyloxy-[4-(benzenesulfonyloxy)phenyl]methyl]-1-[4-(benzenesulfonyloxy)phenyl]-2-methylidenebut-3-enyl] acetate
PubChem CID10930361
Molecular FormulaC34H30O10S2
Molecular Weight662.74 g/mol
Exact Mass662.13
IUPAC Name[3-[acetyloxy-[4-(benzenesulfonyloxy)phenyl]methyl]-1-[4-(benzenesulfonyloxy)phenyl]-2-methylidenebut-3-enyl] acetate
SMILESC=C(C(=C)C(OC(C)=O)c1ccc(OS(=O)(=O)c2ccccc2)cc1)C(OC(C)=O)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C34H30O10S2/c1-23(33(41-25(3)35)27-15-19-29(20-16-27)43-45(37,38)31-11-7-5-8-12-31)24(2)34(42-26(4)36)28-17-21-30(22-18-28)44-46(39,40)32-13-9-6-10-14-32/h5-22,33-34H,1-2H2,3-4H3
InChIKeyHWJOMRSYWIUCRO-UHFFFAOYSA-N
XLogP6.24
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.74
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[acetyloxy-[4-(benzenesulfonyloxy)phenyl]methyl]-1-[4-(benzenesulfonyloxy)phenyl]-2-methylidenebut-3-enyl] acetate?
The IUPAC name of [3-[acetyloxy-[4-(benzenesulfonyloxy)phenyl]methyl]-1-[4-(benzenesulfonyloxy)phenyl]-2-methylidenebut-3-enyl] acetate (CID 10930361) is [3-[acetyloxy-[4-(benzenesulfonyloxy)phenyl]methyl]-1-[4-(benzenesulfonyloxy)phenyl]-2-methylidenebut-3-enyl] acetate.
What is the SMILES notation for [3-[acetyloxy-[4-(benzenesulfonyloxy)phenyl]methyl]-1-[4-(benzenesulfonyloxy)phenyl]-2-methylidenebut-3-enyl] acetate?
The canonical SMILES for [3-[acetyloxy-[4-(benzenesulfonyloxy)phenyl]methyl]-1-[4-(benzenesulfonyloxy)phenyl]-2-methylidenebut-3-enyl] acetate is C=C(C(=C)C(OC(C)=O)c1ccc(OS(=O)(=O)c2ccccc2)cc1)C(OC(C)=O)c1ccc(OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [3-[acetyloxy-[4-(benzenesulfonyloxy)phenyl]methyl]-1-[4-(benzenesulfonyloxy)phenyl]-2-methylidenebut-3-enyl] acetate?
The InChIKey is HWJOMRSYWIUCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30O10S2/c1-23(33(41-25(3)35)27-15-19-29(20-16-27)43-45(37,38)31-11-7-5-8-12-31)24(2)34(42-26(4)36)28-17-21-30(22-18-28)44-46(39,40)32-13-9-6-10-14-32/h5-22,33-34H,1-2H2,3-4H3.
What are the key properties of [3-[acetyloxy-[4-(benzenesulfonyloxy)phenyl]methyl]-1-[4-(benzenesulfonyloxy)phenyl]-2-methylidenebut-3-enyl] acetate?
[3-[acetyloxy-[4-(benzenesulfonyloxy)phenyl]methyl]-1-[4-(benzenesulfonyloxy)phenyl]-2-methylidenebut-3-enyl] acetate has a molecular weight of 662.74 g/mol, XLogP of 6.24, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[acetyloxy-[4-(benzenesulfonyloxy)phenyl]methyl]-1-[4-(benzenesulfonyloxy)phenyl]-2-methylidenebut-3-enyl] acetate is sourced from PubChem (CID 10930361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).