2-sulfo-2,3-bis[2-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]butanedioic acid

C28H42O9S — CID 57179663

IUPAC2-sulfo-2,3-bis[2-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]butanedioic acid
SMILESO=C(O)C(CCOC1CC2CC1C1CCCC21)C(CCOC1CC2CC1C1CCCC21)(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C28H42O9S/c29-26(30)23(7-9-36-24-13-15-11-21(24)19-5-1-3-17(15)19)28(27(31)32,38(33,34)35)8-10-37-25-14-16-12-22(25)20-6-2-4-18(16)20/h15-25H,1-14H2,(H,29,30)(H,31,32)(H,33,34,35)
InChIKeyNBNXZOSNDWJWLF-UHFFFAOYSA-N
MW554.70 g/mol
LogP3.86
Rot. Bonds12

About 2-sulfo-2,3-bis[2-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]butanedioic acid

2-sulfo-2,3-bis[2-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]butanedioic acid (PubChem CID 57179663) has the molecular formula C28H42O9S and a molecular weight of 554.70 g/mol. Its IUPAC name is 2-sulfo-2,3-bis[2-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]butanedioic acid.

Molecular Properties

Compound Name2-sulfo-2,3-bis[2-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]butanedioic acid
PubChem CID57179663
Molecular FormulaC28H42O9S
Molecular Weight554.70 g/mol
Exact Mass554.25
IUPAC Name2-sulfo-2,3-bis[2-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]butanedioic acid
SMILESO=C(O)C(CCOC1CC2CC1C1CCCC21)C(CCOC1CC2CC1C1CCCC21)(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C28H42O9S/c29-26(30)23(7-9-36-24-13-15-11-21(24)19-5-1-3-17(15)19)28(27(31)32,38(33,34)35)8-10-37-25-14-16-12-22(25)20-6-2-4-18(16)20/h15-25H,1-14H2,(H,29,30)(H,31,32)(H,33,34,35)
InChIKeyNBNXZOSNDWJWLF-UHFFFAOYSA-N
XLogP3.86
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.70
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-sulfo-2,3-bis[2-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]butanedioic acid?
The IUPAC name of 2-sulfo-2,3-bis[2-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]butanedioic acid (CID 57179663) is 2-sulfo-2,3-bis[2-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]butanedioic acid.
What is the SMILES notation for 2-sulfo-2,3-bis[2-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]butanedioic acid?
The canonical SMILES for 2-sulfo-2,3-bis[2-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]butanedioic acid is O=C(O)C(CCOC1CC2CC1C1CCCC21)C(CCOC1CC2CC1C1CCCC21)(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 2-sulfo-2,3-bis[2-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]butanedioic acid?
The InChIKey is NBNXZOSNDWJWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O9S/c29-26(30)23(7-9-36-24-13-15-11-21(24)19-5-1-3-17(15)19)28(27(31)32,38(33,34)35)8-10-37-25-14-16-12-22(25)20-6-2-4-18(16)20/h15-25H,1-14H2,(H,29,30)(H,31,32)(H,33,34,35).
What are the key properties of 2-sulfo-2,3-bis[2-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]butanedioic acid?
2-sulfo-2,3-bis[2-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]butanedioic acid has a molecular weight of 554.70 g/mol, XLogP of 3.86, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfo-2,3-bis[2-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]butanedioic acid is sourced from PubChem (CID 57179663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).