diphenyl-[4-(1-prop-1-ynylcyclopropyl)oxycarbonylphenyl]sulfanium

C25H21O2S+ — CID 169051444

IUPACdiphenyl-[4-(1-prop-1-ynylcyclopropyl)oxycarbonylphenyl]sulfanium
SMILESCC#CC1(OC(=O)c2ccc([S+](c3ccccc3)c3ccccc3)cc2)CC1
InChIInChI=1S/C25H21O2S/c1-2-17-25(18-19-25)27-24(26)20-13-15-23(16-14-20)28(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16H,18-19H2,1H3/q+1
InChIKeyHLRZMPNXNUXSTP-UHFFFAOYSA-N
MW385.51 g/mol
LogP5.49
Rot. Bonds5

About diphenyl-[4-(1-prop-1-ynylcyclopropyl)oxycarbonylphenyl]sulfanium

diphenyl-[4-(1-prop-1-ynylcyclopropyl)oxycarbonylphenyl]sulfanium (PubChem CID 169051444) has the molecular formula C25H21O2S+ and a molecular weight of 385.51 g/mol. Its IUPAC name is diphenyl-[4-(1-prop-1-ynylcyclopropyl)oxycarbonylphenyl]sulfanium.

Molecular Properties

Compound Namediphenyl-[4-(1-prop-1-ynylcyclopropyl)oxycarbonylphenyl]sulfanium
PubChem CID169051444
Molecular FormulaC25H21O2S+
Molecular Weight385.51 g/mol
Exact Mass385.13
IUPAC Namediphenyl-[4-(1-prop-1-ynylcyclopropyl)oxycarbonylphenyl]sulfanium
SMILESCC#CC1(OC(=O)c2ccc([S+](c3ccccc3)c3ccccc3)cc2)CC1
InChIInChI=1S/C25H21O2S/c1-2-17-25(18-19-25)27-24(26)20-13-15-23(16-14-20)28(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16H,18-19H2,1H3/q+1
InChIKeyHLRZMPNXNUXSTP-UHFFFAOYSA-N
XLogP5.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(1-cyclopent-3-en-1-ylcyclopentyl)oxycarbonylphenyl]-diphenylsulfanium
CID 169017681
(1-methylcyclopropyl) benzoate
CID 14416714
diphenyl-(4-propoxycarbonylphenyl)sulfanium
CID 164747685
(4-methoxycarbonylphenyl)-(4-methylphenyl)-phenylsulfanium
CID 164747030
1-benzoyloxycyclopropane-1-carboxylic acid
CID 170565634
[4-[(4-oxo-1-adamantyl)oxycarbonyl]phenyl]-diphenylsulfanium
CID 171721614
(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium
CID 171721849
(1-methylcyclohex-3-en-1-yl) benzoate
CID 134859069
[4-[2-(4-methylcyclopent-2-en-1-yl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium
CID 169017688
bis(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)sulfanium
CID 171721845
diphenyl-[4-(trifluoromethylsulfonyloxycarbonyl)phenyl]sulfanium
CID 87103015
(4-methoxycarbonylphenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium
CID 171721840

Frequently Asked Questions

What is the IUPAC name of diphenyl-[4-(1-prop-1-ynylcyclopropyl)oxycarbonylphenyl]sulfanium?
The IUPAC name of diphenyl-[4-(1-prop-1-ynylcyclopropyl)oxycarbonylphenyl]sulfanium (CID 169051444) is diphenyl-[4-(1-prop-1-ynylcyclopropyl)oxycarbonylphenyl]sulfanium.
What is the SMILES notation for diphenyl-[4-(1-prop-1-ynylcyclopropyl)oxycarbonylphenyl]sulfanium?
The canonical SMILES for diphenyl-[4-(1-prop-1-ynylcyclopropyl)oxycarbonylphenyl]sulfanium is CC#CC1(OC(=O)c2ccc([S+](c3ccccc3)c3ccccc3)cc2)CC1.
What is the InChIKey of diphenyl-[4-(1-prop-1-ynylcyclopropyl)oxycarbonylphenyl]sulfanium?
The InChIKey is HLRZMPNXNUXSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21O2S/c1-2-17-25(18-19-25)27-24(26)20-13-15-23(16-14-20)28(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16H,18-19H2,1H3/q+1.
What are the key properties of diphenyl-[4-(1-prop-1-ynylcyclopropyl)oxycarbonylphenyl]sulfanium?
diphenyl-[4-(1-prop-1-ynylcyclopropyl)oxycarbonylphenyl]sulfanium has a molecular weight of 385.51 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[4-(1-prop-1-ynylcyclopropyl)oxycarbonylphenyl]sulfanium is sourced from PubChem (CID 169051444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).