5-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-sulfophenyl]propan-2-yl]-2-methylbenzenesulfonic acid

C29H28O10S3 — CID 118444014

IUPAC5-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-sulfophenyl]propan-2-yl]-2-methylbenzenesulfonic acid
SMILESCOc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(C)(C)c4ccc(C)c(S(=O)(=O)O)c4)cc3S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C29H28O10S3/c1-19-5-6-20(17-27(19)41(32,33)34)29(2,3)21-7-16-26(28(18-21)42(35,36)37)39-23-10-14-25(15-11-23)40(30,31)24-12-8-22(38-4)9-13-24/h5-18H,1-4H3,(H,32,33,34)(H,35,36,37)
InChIKeyLYKWJNKDPBEDMR-UHFFFAOYSA-N
MW632.73 g/mol
LogP5.45
Rot. Bonds9

About 5-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-sulfophenyl]propan-2-yl]-2-methylbenzenesulfonic acid

5-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-sulfophenyl]propan-2-yl]-2-methylbenzenesulfonic acid (PubChem CID 118444014) has the molecular formula C29H28O10S3 and a molecular weight of 632.73 g/mol. Its IUPAC name is 5-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-sulfophenyl]propan-2-yl]-2-methylbenzenesulfonic acid.

Molecular Properties

Compound Name5-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-sulfophenyl]propan-2-yl]-2-methylbenzenesulfonic acid
PubChem CID118444014
Molecular FormulaC29H28O10S3
Molecular Weight632.73 g/mol
Exact Mass632.08
IUPAC Name5-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-sulfophenyl]propan-2-yl]-2-methylbenzenesulfonic acid
SMILESCOc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(C)(C)c4ccc(C)c(S(=O)(=O)O)c4)cc3S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C29H28O10S3/c1-19-5-6-20(17-27(19)41(32,33)34)29(2,3)21-7-16-26(28(18-21)42(35,36)37)39-23-10-14-25(15-11-23)40(30,31)24-12-8-22(38-4)9-13-24/h5-18H,1-4H3,(H,32,33,34)(H,35,36,37)
InChIKeyLYKWJNKDPBEDMR-UHFFFAOYSA-N
XLogP5.45
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.73
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[5-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methylphenyl]propan-2-yl]-2-methylphenyl]methanesulfonic acid
CID 118441082
5-(4-methoxyphenyl)-2-[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid
CID 135215271
2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylbenzenesulfonic acid
CID 58185878
4-[2-[4-[4-[4-[4-[2-(3,4-dimethoxyphenyl)propan-2-yl]-2-methoxyphenoxy]phenyl]sulfonylphenoxy]-3-methoxyphenyl]propan-2-yl]-1,2-dimethoxybenzene
CID 164841717
5-[2-[4-[4-(4-methoxy-3-sulfobenzoyl)-2-sulfophenoxy]-3-sulfophenyl]propan-2-yl]-2-methylbenzenesulfonic acid
CID 118444024
methane;1-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-4-methylbenzene
CID 161249508
5-[(4-tert-butylphenyl)-phenylphosphoryl]-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]benzenesulfonic acid
CID 121257137
[4-[4-[2-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]methanone
CID 59132534
2,5-bis[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid
CID 58944105
(3,4-dimethylphenyl)-[4-[4-[2-[4-[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]-3-methylphenyl]methanone;[4-[4-[2-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]methanone;ethane;methane
CID 159868198
5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid
CID 58214163
2-tert-butyl-5-[4-[4-(4-tert-butylphenyl)sulfonylphenoxy]-3-sulfophenyl]benzenesulfonic acid
CID 89065484

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-sulfophenyl]propan-2-yl]-2-methylbenzenesulfonic acid?
The IUPAC name of 5-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-sulfophenyl]propan-2-yl]-2-methylbenzenesulfonic acid (CID 118444014) is 5-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-sulfophenyl]propan-2-yl]-2-methylbenzenesulfonic acid.
What is the SMILES notation for 5-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-sulfophenyl]propan-2-yl]-2-methylbenzenesulfonic acid?
The canonical SMILES for 5-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-sulfophenyl]propan-2-yl]-2-methylbenzenesulfonic acid is COc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(C)(C)c4ccc(C)c(S(=O)(=O)O)c4)cc3S(=O)(=O)O)cc2)cc1.
What is the InChIKey of 5-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-sulfophenyl]propan-2-yl]-2-methylbenzenesulfonic acid?
The InChIKey is LYKWJNKDPBEDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O10S3/c1-19-5-6-20(17-27(19)41(32,33)34)29(2,3)21-7-16-26(28(18-21)42(35,36)37)39-23-10-14-25(15-11-23)40(30,31)24-12-8-22(38-4)9-13-24/h5-18H,1-4H3,(H,32,33,34)(H,35,36,37).
What are the key properties of 5-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-sulfophenyl]propan-2-yl]-2-methylbenzenesulfonic acid?
5-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-sulfophenyl]propan-2-yl]-2-methylbenzenesulfonic acid has a molecular weight of 632.73 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-sulfophenyl]propan-2-yl]-2-methylbenzenesulfonic acid is sourced from PubChem (CID 118444014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).