disodium;3-[4-[2-[4-[1-[4-(2-carboxylato-2-methylpropyl)sulfonylphenoxy]-2-methyl-1-oxopropan-2-yl]phenyl]-2-methylpropanoyl]oxyphenyl]sulfonyl-2,2-dimethylpropanoate

C36H40Na2O12S2 — CID 131801066

IUPACdisodium;3-[4-[2-[4-[1-[4-(2-carboxylato-2-methylpropyl)sulfonylphenoxy]-2-methyl-1-oxopropan-2-yl]phenyl]-2-methylpropanoyl]oxyphenyl]sulfonyl-2,2-dimethylpropanoate
SMILESCC(C)(CS(=O)(=O)c1ccc(OC(=O)C(C)(C)c2ccc(C(C)(C)C(=O)Oc3ccc(S(=O)(=O)CC(C)(C)C(=O)[O-])cc3)cc2)cc1)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C36H42O12S2.2Na/c1-33(2,29(37)38)21-49(43,44)27-17-13-25(14-18-27)47-31(41)35(5,6)23-9-11-24(12-10-23)36(7,8)32(42)48-26-15-19-28(20-16-26)50(45,46)22-34(3,4)30(39)40;;/h9-20H,21-22H2,1-8H3,(H,37,38)(H,39,40);;/q;2*+1/p-2
InChIKeyHTARXGMNANKUGQ-UHFFFAOYSA-L
MW774.82 g/mol
LogP-3.44
Rot. Bonds14

About disodium;3-[4-[2-[4-[1-[4-(2-carboxylato-2-methylpropyl)sulfonylphenoxy]-2-methyl-1-oxopropan-2-yl]phenyl]-2-methylpropanoyl]oxyphenyl]sulfonyl-2,2-dimethylpropanoate

disodium;3-[4-[2-[4-[1-[4-(2-carboxylato-2-methylpropyl)sulfonylphenoxy]-2-methyl-1-oxopropan-2-yl]phenyl]-2-methylpropanoyl]oxyphenyl]sulfonyl-2,2-dimethylpropanoate (PubChem CID 131801066) has the molecular formula C36H40Na2O12S2 and a molecular weight of 774.82 g/mol. Its IUPAC name is disodium;3-[4-[2-[4-[1-[4-(2-carboxylato-2-methylpropyl)sulfonylphenoxy]-2-methyl-1-oxopropan-2-yl]phenyl]-2-methylpropanoyl]oxyphenyl]sulfonyl-2,2-dimethylpropanoate.

Molecular Properties

Compound Namedisodium;3-[4-[2-[4-[1-[4-(2-carboxylato-2-methylpropyl)sulfonylphenoxy]-2-methyl-1-oxopropan-2-yl]phenyl]-2-methylpropanoyl]oxyphenyl]sulfonyl-2,2-dimethylpropanoate
PubChem CID131801066
Molecular FormulaC36H40Na2O12S2
Molecular Weight774.82 g/mol
Exact Mass774.18
IUPAC Namedisodium;3-[4-[2-[4-[1-[4-(2-carboxylato-2-methylpropyl)sulfonylphenoxy]-2-methyl-1-oxopropan-2-yl]phenyl]-2-methylpropanoyl]oxyphenyl]sulfonyl-2,2-dimethylpropanoate
SMILESCC(C)(CS(=O)(=O)c1ccc(OC(=O)C(C)(C)c2ccc(C(C)(C)C(=O)Oc3ccc(S(=O)(=O)CC(C)(C)C(=O)[O-])cc3)cc2)cc1)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C36H42O12S2.2Na/c1-33(2,29(37)38)21-49(43,44)27-17-13-25(14-18-27)47-31(41)35(5,6)23-9-11-24(12-10-23)36(7,8)32(42)48-26-15-19-28(20-16-26)50(45,46)22-34(3,4)30(39)40;;/h9-20H,21-22H2,1-8H3,(H,37,38)(H,39,40);;/q;2*+1/p-2
InChIKeyHTARXGMNANKUGQ-UHFFFAOYSA-L
XLogP-3.44
TPSA201.14 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.82
LogP ≤ 5-3.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;3-[4-[2-[4-[1-[4-(2-carboxylato-2-methylpropyl)sulfonylphenoxy]-2-methyl-1-oxopropan-2-yl]phenyl]-2-methylpropanoyl]oxyphenyl]sulfonyl-2,2-dimethylpropanoate?
The IUPAC name of disodium;3-[4-[2-[4-[1-[4-(2-carboxylato-2-methylpropyl)sulfonylphenoxy]-2-methyl-1-oxopropan-2-yl]phenyl]-2-methylpropanoyl]oxyphenyl]sulfonyl-2,2-dimethylpropanoate (CID 131801066) is disodium;3-[4-[2-[4-[1-[4-(2-carboxylato-2-methylpropyl)sulfonylphenoxy]-2-methyl-1-oxopropan-2-yl]phenyl]-2-methylpropanoyl]oxyphenyl]sulfonyl-2,2-dimethylpropanoate.
What is the SMILES notation for disodium;3-[4-[2-[4-[1-[4-(2-carboxylato-2-methylpropyl)sulfonylphenoxy]-2-methyl-1-oxopropan-2-yl]phenyl]-2-methylpropanoyl]oxyphenyl]sulfonyl-2,2-dimethylpropanoate?
The canonical SMILES for disodium;3-[4-[2-[4-[1-[4-(2-carboxylato-2-methylpropyl)sulfonylphenoxy]-2-methyl-1-oxopropan-2-yl]phenyl]-2-methylpropanoyl]oxyphenyl]sulfonyl-2,2-dimethylpropanoate is CC(C)(CS(=O)(=O)c1ccc(OC(=O)C(C)(C)c2ccc(C(C)(C)C(=O)Oc3ccc(S(=O)(=O)CC(C)(C)C(=O)[O-])cc3)cc2)cc1)C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;3-[4-[2-[4-[1-[4-(2-carboxylato-2-methylpropyl)sulfonylphenoxy]-2-methyl-1-oxopropan-2-yl]phenyl]-2-methylpropanoyl]oxyphenyl]sulfonyl-2,2-dimethylpropanoate?
The InChIKey is HTARXGMNANKUGQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H42O12S2.2Na/c1-33(2,29(37)38)21-49(43,44)27-17-13-25(14-18-27)47-31(41)35(5,6)23-9-11-24(12-10-23)36(7,8)32(42)48-26-15-19-28(20-16-26)50(45,46)22-34(3,4)30(39)40;;/h9-20H,21-22H2,1-8H3,(H,37,38)(H,39,40);;/q;2*+1/p-2.
What are the key properties of disodium;3-[4-[2-[4-[1-[4-(2-carboxylato-2-methylpropyl)sulfonylphenoxy]-2-methyl-1-oxopropan-2-yl]phenyl]-2-methylpropanoyl]oxyphenyl]sulfonyl-2,2-dimethylpropanoate?
disodium;3-[4-[2-[4-[1-[4-(2-carboxylato-2-methylpropyl)sulfonylphenoxy]-2-methyl-1-oxopropan-2-yl]phenyl]-2-methylpropanoyl]oxyphenyl]sulfonyl-2,2-dimethylpropanoate has a molecular weight of 774.82 g/mol, XLogP of -3.44, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-[4-[2-[4-[1-[4-(2-carboxylato-2-methylpropyl)sulfonylphenoxy]-2-methyl-1-oxopropan-2-yl]phenyl]-2-methylpropanoyl]oxyphenyl]sulfonyl-2,2-dimethylpropanoate is sourced from PubChem (CID 131801066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).