2,2-bis(2-pentadecoxyethyl)-3-sulfobutanedioic acid

C38H74O9S — CID 142735513

IUPAC2,2-bis(2-pentadecoxyethyl)-3-sulfobutanedioic acid
SMILESCCCCCCCCCCCCCCCOCCC(CCOCCCCCCCCCCCCCCC)(C(=O)O)C(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C38H74O9S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-46-33-29-38(37(41)42,35(36(39)40)48(43,44)45)30-34-47-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H,39,40)(H,41,42)(H,43,44,45)
InChIKeyPXVJUKYVTWZVFA-UHFFFAOYSA-N
MW707.07 g/mol
LogP10.39
Rot. Bonds38

About 2,2-bis(2-pentadecoxyethyl)-3-sulfobutanedioic acid

2,2-bis(2-pentadecoxyethyl)-3-sulfobutanedioic acid (PubChem CID 142735513) has the molecular formula C38H74O9S and a molecular weight of 707.07 g/mol. Its IUPAC name is 2,2-bis(2-pentadecoxyethyl)-3-sulfobutanedioic acid.

Molecular Properties

Compound Name2,2-bis(2-pentadecoxyethyl)-3-sulfobutanedioic acid
PubChem CID142735513
Molecular FormulaC38H74O9S
Molecular Weight707.07 g/mol
Exact Mass706.51
IUPAC Name2,2-bis(2-pentadecoxyethyl)-3-sulfobutanedioic acid
SMILESCCCCCCCCCCCCCCCOCCC(CCOCCCCCCCCCCCCCCC)(C(=O)O)C(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C38H74O9S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-46-33-29-38(37(41)42,35(36(39)40)48(43,44)45)30-34-47-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H,39,40)(H,41,42)(H,43,44,45)
InChIKeyPXVJUKYVTWZVFA-UHFFFAOYSA-N
XLogP10.39
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.07
LogP ≤ 510.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hexyl-2-octyl-3-sulfobutanedioic acid
CID 88666278
CID 87087473
CID 87087473
2-butyl-2-nonyl-3-sulfobutanedioic acid
CID 88777214
azane;2,2-dihexyl-3-sulfobutanedioic acid
CID 173036583
azane;2,2-di(pentadecyl)-3-sulfobutanedioic acid
CID 173238893
azane;2,2-didodecyl-3-sulfobutanedioic acid
CID 173238883
(E)-but-2-enedioic acid;2,2-dioctyl-3-sulfobutanedioic acid
CID 162308281
2-dodecyl-2-(3-methylbutyl)-3-sulfobutanedioic acid
CID 22623553
2-[bis(2-hydroxyethyl)amino]ethanol;2,2-didecyl-3-sulfobutanedioic acid
CID 158676054
3-hexoxy-2,2-dimethylpropanoic acid
CID 79622011
azane;sulfuric acid;1-undecoxyundecane
CID 174702560
potassium;hydride;1-octadecoxyoctadecane;sulfuric acid
CID 173372797

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2-pentadecoxyethyl)-3-sulfobutanedioic acid?
The IUPAC name of 2,2-bis(2-pentadecoxyethyl)-3-sulfobutanedioic acid (CID 142735513) is 2,2-bis(2-pentadecoxyethyl)-3-sulfobutanedioic acid.
What is the SMILES notation for 2,2-bis(2-pentadecoxyethyl)-3-sulfobutanedioic acid?
The canonical SMILES for 2,2-bis(2-pentadecoxyethyl)-3-sulfobutanedioic acid is CCCCCCCCCCCCCCCOCCC(CCOCCCCCCCCCCCCCCC)(C(=O)O)C(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 2,2-bis(2-pentadecoxyethyl)-3-sulfobutanedioic acid?
The InChIKey is PXVJUKYVTWZVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74O9S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-46-33-29-38(37(41)42,35(36(39)40)48(43,44)45)30-34-47-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H,39,40)(H,41,42)(H,43,44,45).
What are the key properties of 2,2-bis(2-pentadecoxyethyl)-3-sulfobutanedioic acid?
2,2-bis(2-pentadecoxyethyl)-3-sulfobutanedioic acid has a molecular weight of 707.07 g/mol, XLogP of 10.39, 38 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2-pentadecoxyethyl)-3-sulfobutanedioic acid is sourced from PubChem (CID 142735513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).