2-[4-[4-[4-[[4-[4-(4-methoxyphenyl)phenoxy]phenyl]-phenylphosphoryl]phenoxy]phenyl]phenoxy]-5-[(4-methylphenyl)-(5-sulfocyclohexa-1,3-dien-1-yl)phosphoryl]benzenesulfonic acid

C62H50O12P2S2 — CID 121257138

IUPAC2-[4-[4-[4-[[4-[4-(4-methoxyphenyl)phenoxy]phenyl]-phenylphosphoryl]phenoxy]phenyl]phenoxy]-5-[(4-methylphenyl)-(5-sulfocyclohexa-1,3-dien-1-yl)phosphoryl]benzenesulfonic acid
SMILESCOc1ccc(-c2ccc(Oc3ccc(P(=O)(c4ccccc4)c4ccc(Oc5ccc(-c6ccc(Oc7ccc(P(=O)(C8=CC=CC(S(=O)(=O)O)C8)c8ccc(C)cc8)cc7S(=O)(=O)O)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C62H50O12P2S2/c1-43-11-33-55(34-12-43)76(64,58-9-6-10-60(41-58)77(65,66)67)59-39-40-61(62(42-59)78(68,69)70)74-53-27-19-47(20-28-53)46-17-25-50(26-18-46)73-52-31-37-57(38-32-52)75(63,54-7-4-3-5-8-54)56-35-29-51(30-36-56)72-49-23-15-45(16-24-49)44-13-21-48(71-2)22-14-44/h3-40,42,60H,41H2,1-2H3,(H,65,66,67)(H,68,69,70)
InChIKeyDRXSFCKRDXDQOJ-UHFFFAOYSA-N
MW1113.15 g/mol
LogP13.01
Rot. Bonds17

About 2-[4-[4-[4-[[4-[4-(4-methoxyphenyl)phenoxy]phenyl]-phenylphosphoryl]phenoxy]phenyl]phenoxy]-5-[(4-methylphenyl)-(5-sulfocyclohexa-1,3-dien-1-yl)phosphoryl]benzenesulfonic acid

2-[4-[4-[4-[[4-[4-(4-methoxyphenyl)phenoxy]phenyl]-phenylphosphoryl]phenoxy]phenyl]phenoxy]-5-[(4-methylphenyl)-(5-sulfocyclohexa-1,3-dien-1-yl)phosphoryl]benzenesulfonic acid (PubChem CID 121257138) has the molecular formula C62H50O12P2S2 and a molecular weight of 1113.15 g/mol. Its IUPAC name is 2-[4-[4-[4-[[4-[4-(4-methoxyphenyl)phenoxy]phenyl]-phenylphosphoryl]phenoxy]phenyl]phenoxy]-5-[(4-methylphenyl)-(5-sulfocyclohexa-1,3-dien-1-yl)phosphoryl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[4-[4-[4-[[4-[4-(4-methoxyphenyl)phenoxy]phenyl]-phenylphosphoryl]phenoxy]phenyl]phenoxy]-5-[(4-methylphenyl)-(5-sulfocyclohexa-1,3-dien-1-yl)phosphoryl]benzenesulfonic acid
PubChem CID121257138
Molecular FormulaC62H50O12P2S2
Molecular Weight1113.15 g/mol
Exact Mass1112.22
IUPAC Name2-[4-[4-[4-[[4-[4-(4-methoxyphenyl)phenoxy]phenyl]-phenylphosphoryl]phenoxy]phenyl]phenoxy]-5-[(4-methylphenyl)-(5-sulfocyclohexa-1,3-dien-1-yl)phosphoryl]benzenesulfonic acid
SMILESCOc1ccc(-c2ccc(Oc3ccc(P(=O)(c4ccccc4)c4ccc(Oc5ccc(-c6ccc(Oc7ccc(P(=O)(C8=CC=CC(S(=O)(=O)O)C8)c8ccc(C)cc8)cc7S(=O)(=O)O)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C62H50O12P2S2/c1-43-11-33-55(34-12-43)76(64,58-9-6-10-60(41-58)77(65,66)67)59-39-40-61(62(42-59)78(68,69)70)74-53-27-19-47(20-28-53)46-17-25-50(26-18-46)73-52-31-37-57(38-32-52)75(63,54-7-4-3-5-8-54)56-35-29-51(30-36-56)72-49-23-15-45(16-24-49)44-13-21-48(71-2)22-14-44/h3-40,42,60H,41H2,1-2H3,(H,65,66,67)(H,68,69,70)
InChIKeyDRXSFCKRDXDQOJ-UHFFFAOYSA-N
XLogP13.01
TPSA179.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001113.15
LogP ≤ 513.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[4-[4-[4-[[4-[4-(4-methoxyphenyl)phenoxy]phenyl]-phenylphosphoryl]phenoxy]phenyl]phenoxy]-5-[(4-methylphenyl)-(5-sulfocyclohexa-1,3-dien-1-yl)phosphoryl]benzenesulfonic acid with MolForge

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Related Compounds

5-[(4-tert-butylphenyl)-phenylphosphoryl]-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]benzenesulfonic acid
CID 121257137
5-(4-methoxyphenyl)-2-[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid
CID 135215271
5-methyl-2-phenoxybenzenesulfonic acid
CID 150904411
2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylbenzenesulfonic acid
CID 58185878
2-[4-(4-methoxy-3-sulfophenyl)phenoxy]-5-(4-methylphenyl)benzene-1,3-disulfonic acid
CID 58214159
2-[4-[3-(4-methoxyphenyl)phenyl]phenoxy]-5-[4-[4-[6-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pyridin-1-ium-2-yl]phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid
CID 58599603
2-[4-[4-[4-[4-[4-[2-[4-[4-[4-[4-[4-[4-(4-methoxybenzoyl)phenoxy]phenyl]phenoxy]-3-sulfobenzoyl]phenoxy]phenyl]-1,3-dioxolan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]phenoxy]-5-[4-[4-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]phenoxy]benzoyl]benzenesulfonic acid
CID 58030623
2,5-bis[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid
CID 58944105
1-diphenylphosphoryl-2,4-bis(4-methylphenoxy)benzene
CID 20750497
1-(4-diphenylphosphorylphenyl)-4-methylbenzene
CID 11233983
2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid
CID 140563367
[2-[4-(4-methoxyphenyl)phenoxy]-5-methylphenyl]-[4-(4-phenoxyphenoxy)phenyl]methanone
CID 58858848

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[[4-[4-(4-methoxyphenyl)phenoxy]phenyl]-phenylphosphoryl]phenoxy]phenyl]phenoxy]-5-[(4-methylphenyl)-(5-sulfocyclohexa-1,3-dien-1-yl)phosphoryl]benzenesulfonic acid?
The IUPAC name of 2-[4-[4-[4-[[4-[4-(4-methoxyphenyl)phenoxy]phenyl]-phenylphosphoryl]phenoxy]phenyl]phenoxy]-5-[(4-methylphenyl)-(5-sulfocyclohexa-1,3-dien-1-yl)phosphoryl]benzenesulfonic acid (CID 121257138) is 2-[4-[4-[4-[[4-[4-(4-methoxyphenyl)phenoxy]phenyl]-phenylphosphoryl]phenoxy]phenyl]phenoxy]-5-[(4-methylphenyl)-(5-sulfocyclohexa-1,3-dien-1-yl)phosphoryl]benzenesulfonic acid.
What is the SMILES notation for 2-[4-[4-[4-[[4-[4-(4-methoxyphenyl)phenoxy]phenyl]-phenylphosphoryl]phenoxy]phenyl]phenoxy]-5-[(4-methylphenyl)-(5-sulfocyclohexa-1,3-dien-1-yl)phosphoryl]benzenesulfonic acid?
The canonical SMILES for 2-[4-[4-[4-[[4-[4-(4-methoxyphenyl)phenoxy]phenyl]-phenylphosphoryl]phenoxy]phenyl]phenoxy]-5-[(4-methylphenyl)-(5-sulfocyclohexa-1,3-dien-1-yl)phosphoryl]benzenesulfonic acid is COc1ccc(-c2ccc(Oc3ccc(P(=O)(c4ccccc4)c4ccc(Oc5ccc(-c6ccc(Oc7ccc(P(=O)(C8=CC=CC(S(=O)(=O)O)C8)c8ccc(C)cc8)cc7S(=O)(=O)O)cc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[4-[4-[[4-[4-(4-methoxyphenyl)phenoxy]phenyl]-phenylphosphoryl]phenoxy]phenyl]phenoxy]-5-[(4-methylphenyl)-(5-sulfocyclohexa-1,3-dien-1-yl)phosphoryl]benzenesulfonic acid?
The InChIKey is DRXSFCKRDXDQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H50O12P2S2/c1-43-11-33-55(34-12-43)76(64,58-9-6-10-60(41-58)77(65,66)67)59-39-40-61(62(42-59)78(68,69)70)74-53-27-19-47(20-28-53)46-17-25-50(26-18-46)73-52-31-37-57(38-32-52)75(63,54-7-4-3-5-8-54)56-35-29-51(30-36-56)72-49-23-15-45(16-24-49)44-13-21-48(71-2)22-14-44/h3-40,42,60H,41H2,1-2H3,(H,65,66,67)(H,68,69,70).
What are the key properties of 2-[4-[4-[4-[[4-[4-(4-methoxyphenyl)phenoxy]phenyl]-phenylphosphoryl]phenoxy]phenyl]phenoxy]-5-[(4-methylphenyl)-(5-sulfocyclohexa-1,3-dien-1-yl)phosphoryl]benzenesulfonic acid?
2-[4-[4-[4-[[4-[4-(4-methoxyphenyl)phenoxy]phenyl]-phenylphosphoryl]phenoxy]phenyl]phenoxy]-5-[(4-methylphenyl)-(5-sulfocyclohexa-1,3-dien-1-yl)phosphoryl]benzenesulfonic acid has a molecular weight of 1113.15 g/mol, XLogP of 13.01, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[[4-[4-(4-methoxyphenyl)phenoxy]phenyl]-phenylphosphoryl]phenoxy]phenyl]phenoxy]-5-[(4-methylphenyl)-(5-sulfocyclohexa-1,3-dien-1-yl)phosphoryl]benzenesulfonic acid is sourced from PubChem (CID 121257138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).