1-methoxycarbonylcyclohexa-2,4-diene-1-sulfonate;triphenylsulfanium

C26H24O5S2 — CID 22481312

IUPAC1-methoxycarbonylcyclohexa-2,4-diene-1-sulfonate;triphenylsulfanium
SMILESCOC(=O)C1(S(=O)(=O)[O-])C=CC=CC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C8H10O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13-7(9)8(14(10,11)12)5-3-2-4-6-8/h1-15H;2-5H,6H2,1H3,(H,10,11,12)/q+1;/p-1
InChIKeyXWMCNSNNFCCBRR-UHFFFAOYSA-M
MW480.61 g/mol
LogP4.74
Rot. Bonds5

About 1-methoxycarbonylcyclohexa-2,4-diene-1-sulfonate;triphenylsulfanium

1-methoxycarbonylcyclohexa-2,4-diene-1-sulfonate;triphenylsulfanium (PubChem CID 22481312) has the molecular formula C26H24O5S2 and a molecular weight of 480.61 g/mol. Its IUPAC name is 1-methoxycarbonylcyclohexa-2,4-diene-1-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1-methoxycarbonylcyclohexa-2,4-diene-1-sulfonate;triphenylsulfanium
PubChem CID22481312
Molecular FormulaC26H24O5S2
Molecular Weight480.61 g/mol
Exact Mass480.11
IUPAC Name1-methoxycarbonylcyclohexa-2,4-diene-1-sulfonate;triphenylsulfanium
SMILESCOC(=O)C1(S(=O)(=O)[O-])C=CC=CC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C8H10O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13-7(9)8(14(10,11)12)5-3-2-4-6-8/h1-15H;2-5H,6H2,1H3,(H,10,11,12)/q+1;/p-1
InChIKeyXWMCNSNNFCCBRR-UHFFFAOYSA-M
XLogP4.74
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methoxycarbonylcyclohexa-2,4-diene-1-sulfonate;triphenylsulfanium?
The IUPAC name of 1-methoxycarbonylcyclohexa-2,4-diene-1-sulfonate;triphenylsulfanium (CID 22481312) is 1-methoxycarbonylcyclohexa-2,4-diene-1-sulfonate;triphenylsulfanium.
What is the SMILES notation for 1-methoxycarbonylcyclohexa-2,4-diene-1-sulfonate;triphenylsulfanium?
The canonical SMILES for 1-methoxycarbonylcyclohexa-2,4-diene-1-sulfonate;triphenylsulfanium is COC(=O)C1(S(=O)(=O)[O-])C=CC=CC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-methoxycarbonylcyclohexa-2,4-diene-1-sulfonate;triphenylsulfanium?
The InChIKey is XWMCNSNNFCCBRR-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C8H10O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13-7(9)8(14(10,11)12)5-3-2-4-6-8/h1-15H;2-5H,6H2,1H3,(H,10,11,12)/q+1;/p-1.
What are the key properties of 1-methoxycarbonylcyclohexa-2,4-diene-1-sulfonate;triphenylsulfanium?
1-methoxycarbonylcyclohexa-2,4-diene-1-sulfonate;triphenylsulfanium has a molecular weight of 480.61 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxycarbonylcyclohexa-2,4-diene-1-sulfonate;triphenylsulfanium is sourced from PubChem (CID 22481312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).