methanesulfonic acid;5-[4-[4-(4-methoxy-3-phenylphenyl)-2-phenylphenoxy]-3-sulfobenzoyl]-2-methylbenzenesulfonic acid

C43H46O21S6 — CID 91496284

IUPACmethanesulfonic acid;5-[4-[4-(4-methoxy-3-phenylphenyl)-2-phenylphenoxy]-3-sulfobenzoyl]-2-methylbenzenesulfonic acid
SMILESCOc1ccc(-c2ccc(Oc3ccc(C(=O)c4ccc(C)c(S(=O)(=O)O)c4)cc3S(=O)(=O)O)c(-c3ccccc3)c2)cc1-c1ccccc1.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C39H30O9S2.4CH4O3S/c1-25-13-14-30(23-37(25)49(41,42)43)39(40)31-17-20-36(38(24-31)50(44,45)46)48-35-19-16-29(22-33(35)27-11-7-4-8-12-27)28-15-18-34(47-2)32(21-28)26-9-5-3-6-10-26;4*1-5(2,3)4/h3-24H,1-2H3,(H,41,42,43)(H,44,45,46);4*1H3,(H,2,3,4)
InChIKeyNNOMDYZKIAAGPW-UHFFFAOYSA-N
MW1091.22 g/mol
LogP6.54
Rot. Bonds10

About methanesulfonic acid;5-[4-[4-(4-methoxy-3-phenylphenyl)-2-phenylphenoxy]-3-sulfobenzoyl]-2-methylbenzenesulfonic acid

methanesulfonic acid;5-[4-[4-(4-methoxy-3-phenylphenyl)-2-phenylphenoxy]-3-sulfobenzoyl]-2-methylbenzenesulfonic acid (PubChem CID 91496284) has the molecular formula C43H46O21S6 and a molecular weight of 1091.22 g/mol. Its IUPAC name is methanesulfonic acid;5-[4-[4-(4-methoxy-3-phenylphenyl)-2-phenylphenoxy]-3-sulfobenzoyl]-2-methylbenzenesulfonic acid.

Molecular Properties

Compound Namemethanesulfonic acid;5-[4-[4-(4-methoxy-3-phenylphenyl)-2-phenylphenoxy]-3-sulfobenzoyl]-2-methylbenzenesulfonic acid
PubChem CID91496284
Molecular FormulaC43H46O21S6
Molecular Weight1091.22 g/mol
Exact Mass1090.09
IUPAC Namemethanesulfonic acid;5-[4-[4-(4-methoxy-3-phenylphenyl)-2-phenylphenoxy]-3-sulfobenzoyl]-2-methylbenzenesulfonic acid
SMILESCOc1ccc(-c2ccc(Oc3ccc(C(=O)c4ccc(C)c(S(=O)(=O)O)c4)cc3S(=O)(=O)O)c(-c3ccccc3)c2)cc1-c1ccccc1.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C39H30O9S2.4CH4O3S/c1-25-13-14-30(23-37(25)49(41,42)43)39(40)31-17-20-36(38(24-31)50(44,45)46)48-35-19-16-29(22-33(35)27-11-7-4-8-12-27)28-15-18-34(47-2)32(21-28)26-9-5-3-6-10-26;4*1-5(2,3)4/h3-24H,1-2H3,(H,41,42,43)(H,44,45,46);4*1H3,(H,2,3,4)
InChIKeyNNOMDYZKIAAGPW-UHFFFAOYSA-N
XLogP6.54
TPSA361.75 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001091.22
LogP ≤ 56.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[4-[4-(4-methoxy-3-sulfobenzoyl)-2-sulfophenoxy]-3-sulfophenyl]propan-2-yl]-2-methylbenzenesulfonic acid
CID 118444024
2-methoxy-5-[4-[4-methyl-3,5-diphenyl-2,6-bis(4-sulfophenyl)phenoxy]benzoyl]benzenesulfonic acid
CID 118441009
[4-[4-[4-[4-(4-methylbenzoyl)phenoxy]-3-phenylphenyl]-2-phenylphenoxy]phenyl]-(4-methylphenyl)methanone
CID 59847031
2-[4-(4-methoxy-3-sulfophenyl)phenoxy]-5-(4-methyl-3-phenylphenyl)-3-(4-sulfophenyl)benzenesulfonic acid
CID 58214158
methyl 4-methoxy-3-phenylbenzoate
CID 11010121
5-benzoyl-2-methoxy-N,N-dimethylbenzenesulfonamide
CID 15922038
5-benzoyl-4-methoxy-2-methylbenzenesulfonic acid
CID 54230664
1-(2,4-diphenylphenoxy)-2,4-diphenylbenzene
CID 90004343
5-benzoyl-2-methoxybenzenesulfonoperoxoic acid
CID 18779398
2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid
CID 59022186
4-methoxy-N-(4-methoxybutyl)-3-phenylbenzamide
CID 49326379
(3-fluoro-4-methoxyphenyl)-(4-phenylphenyl)methanone
CID 146005301

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;5-[4-[4-(4-methoxy-3-phenylphenyl)-2-phenylphenoxy]-3-sulfobenzoyl]-2-methylbenzenesulfonic acid?
The IUPAC name of methanesulfonic acid;5-[4-[4-(4-methoxy-3-phenylphenyl)-2-phenylphenoxy]-3-sulfobenzoyl]-2-methylbenzenesulfonic acid (CID 91496284) is methanesulfonic acid;5-[4-[4-(4-methoxy-3-phenylphenyl)-2-phenylphenoxy]-3-sulfobenzoyl]-2-methylbenzenesulfonic acid.
What is the SMILES notation for methanesulfonic acid;5-[4-[4-(4-methoxy-3-phenylphenyl)-2-phenylphenoxy]-3-sulfobenzoyl]-2-methylbenzenesulfonic acid?
The canonical SMILES for methanesulfonic acid;5-[4-[4-(4-methoxy-3-phenylphenyl)-2-phenylphenoxy]-3-sulfobenzoyl]-2-methylbenzenesulfonic acid is COc1ccc(-c2ccc(Oc3ccc(C(=O)c4ccc(C)c(S(=O)(=O)O)c4)cc3S(=O)(=O)O)c(-c3ccccc3)c2)cc1-c1ccccc1.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;5-[4-[4-(4-methoxy-3-phenylphenyl)-2-phenylphenoxy]-3-sulfobenzoyl]-2-methylbenzenesulfonic acid?
The InChIKey is NNOMDYZKIAAGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30O9S2.4CH4O3S/c1-25-13-14-30(23-37(25)49(41,42)43)39(40)31-17-20-36(38(24-31)50(44,45)46)48-35-19-16-29(22-33(35)27-11-7-4-8-12-27)28-15-18-34(47-2)32(21-28)26-9-5-3-6-10-26;4*1-5(2,3)4/h3-24H,1-2H3,(H,41,42,43)(H,44,45,46);4*1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;5-[4-[4-(4-methoxy-3-phenylphenyl)-2-phenylphenoxy]-3-sulfobenzoyl]-2-methylbenzenesulfonic acid?
methanesulfonic acid;5-[4-[4-(4-methoxy-3-phenylphenyl)-2-phenylphenoxy]-3-sulfobenzoyl]-2-methylbenzenesulfonic acid has a molecular weight of 1091.22 g/mol, XLogP of 6.54, 10 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;5-[4-[4-(4-methoxy-3-phenylphenyl)-2-phenylphenoxy]-3-sulfobenzoyl]-2-methylbenzenesulfonic acid is sourced from PubChem (CID 91496284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).