2-methoxy-5-(2-phenyl-5,6-dihydrobenzo[h]chromen-1-ium-4-yl)benzenesulfonic acid perchlorate

C26H21ClO9S — CID 44888175

IUPAC2-methoxy-5-(2-phenyl-5,6-dihydrobenzo[h]chromen-1-ium-4-yl)benzenesulfonic acid perchlorate
SMILESCOc1ccc(-c2cc(-c3ccccc3)[o+]c3c2CCc2ccccc2-3)cc1S(=O)(=O)O.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C26H20O5S.ClHO4/c1-30-23-14-12-19(15-25(23)32(27,28)29)22-16-24(18-8-3-2-4-9-18)31-26-20-10-6-5-7-17(20)11-13-21(22)26;2-1(3,4)5/h2-10,12,14-16H,11,13H2,1H3;(H,2,3,4,5)
InChIKeyKWZCHZQYOCYDKN-UHFFFAOYSA-N
MW544.97 g/mol
LogP1.16
Rot. Bonds4

About 2-methoxy-5-(2-phenyl-5,6-dihydrobenzo[h]chromen-1-ium-4-yl)benzenesulfonic acid perchlorate

2-methoxy-5-(2-phenyl-5,6-dihydrobenzo[h]chromen-1-ium-4-yl)benzenesulfonic acid perchlorate (PubChem CID 44888175) has the molecular formula C26H21ClO9S and a molecular weight of 544.97 g/mol. Its IUPAC name is 2-methoxy-5-(2-phenyl-5,6-dihydrobenzo[h]chromen-1-ium-4-yl)benzenesulfonic acid perchlorate.

Molecular Properties

Compound Name2-methoxy-5-(2-phenyl-5,6-dihydrobenzo[h]chromen-1-ium-4-yl)benzenesulfonic acid perchlorate
PubChem CID44888175
Molecular FormulaC26H21ClO9S
Molecular Weight544.97 g/mol
Exact Mass544.06
IUPAC Name2-methoxy-5-(2-phenyl-5,6-dihydrobenzo[h]chromen-1-ium-4-yl)benzenesulfonic acid perchlorate
SMILESCOc1ccc(-c2cc(-c3ccccc3)[o+]c3c2CCc2ccccc2-3)cc1S(=O)(=O)O.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C26H20O5S.ClHO4/c1-30-23-14-12-19(15-25(23)32(27,28)29)22-16-24(18-8-3-2-4-9-18)31-26-20-10-6-5-7-17(20)11-13-21(22)26;2-1(3,4)5/h2-10,12,14-16H,11,13H2,1H3;(H,2,3,4,5)
InChIKeyKWZCHZQYOCYDKN-UHFFFAOYSA-N
XLogP1.16
TPSA167.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.97
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

5-(1-benzyl-2-phenyl-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl)-2-methoxybenzenesulfonic acid perchlorate
CID 44888455
2,4-diphenyl-5,6-dihydrobenzo[h]chromen-1-ium;fluoride;dihydrofluoride
CID 12872716
2-[[2-[13-(4-methoxy-3-sulfophenyl)-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl]acetyl]amino]acetic acid
CID 3270827
7-(2,6-diphenylpyrylium-4-yl)-3-methoxy-5,6-dihydrobenzo[c]xanthen-12-ium diperchlorate
CID 44889744
5-[1-butyl-2-(4-carboxyphenyl)-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl]-2-methoxybenzenesulfonate
CID 3768990
4-[(4-methoxyphenyl)methyl]-2-phenyl-5,6-dihydrobenzo[h]chromen-1-ium
CID 134911427
7,19-dimethoxy-13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene perchlorate
CID 43833401
2-[4-(4-methoxy-3-sulfophenyl)phenoxy]-5-(4-methyl-3-phenylphenyl)-3-(4-sulfophenyl)benzenesulfonic acid
CID 58214158
2-methoxy-5-[1-phenyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]benzenesulfonic acid
CID 3731444
4-methoxybenzene-1,3-disulfonic acid
CID 54483925
2,4,6-triphenylpyrylium-3-carbaldehyde perchlorate
CID 14343704
2,6-bis(4-methoxy-3-sulfophenyl)pyridine-4-carboxylic acid
CID 3827486

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(2-phenyl-5,6-dihydrobenzo[h]chromen-1-ium-4-yl)benzenesulfonic acid perchlorate?
The IUPAC name of 2-methoxy-5-(2-phenyl-5,6-dihydrobenzo[h]chromen-1-ium-4-yl)benzenesulfonic acid perchlorate (CID 44888175) is 2-methoxy-5-(2-phenyl-5,6-dihydrobenzo[h]chromen-1-ium-4-yl)benzenesulfonic acid perchlorate.
What is the SMILES notation for 2-methoxy-5-(2-phenyl-5,6-dihydrobenzo[h]chromen-1-ium-4-yl)benzenesulfonic acid perchlorate?
The canonical SMILES for 2-methoxy-5-(2-phenyl-5,6-dihydrobenzo[h]chromen-1-ium-4-yl)benzenesulfonic acid perchlorate is COc1ccc(-c2cc(-c3ccccc3)[o+]c3c2CCc2ccccc2-3)cc1S(=O)(=O)O.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2-methoxy-5-(2-phenyl-5,6-dihydrobenzo[h]chromen-1-ium-4-yl)benzenesulfonic acid perchlorate?
The InChIKey is KWZCHZQYOCYDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O5S.ClHO4/c1-30-23-14-12-19(15-25(23)32(27,28)29)22-16-24(18-8-3-2-4-9-18)31-26-20-10-6-5-7-17(20)11-13-21(22)26;2-1(3,4)5/h2-10,12,14-16H,11,13H2,1H3;(H,2,3,4,5).
What are the key properties of 2-methoxy-5-(2-phenyl-5,6-dihydrobenzo[h]chromen-1-ium-4-yl)benzenesulfonic acid perchlorate?
2-methoxy-5-(2-phenyl-5,6-dihydrobenzo[h]chromen-1-ium-4-yl)benzenesulfonic acid perchlorate has a molecular weight of 544.97 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(2-phenyl-5,6-dihydrobenzo[h]chromen-1-ium-4-yl)benzenesulfonic acid perchlorate is sourced from PubChem (CID 44888175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).