2-sulfo-2-(1-sulfoethyl)octadecanoic acid

C20H40O8S2 — CID 173114289

IUPAC2-sulfo-2-(1-sulfoethyl)octadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(C(=O)O)(C(C)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C20H40O8S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(19(21)22,30(26,27)28)18(2)29(23,24)25/h18H,3-17H2,1-2H3,(H,21,22)(H,23,24,25)(H,26,27,28)
InChIKeyCBSSABJTMMARAD-UHFFFAOYSA-N
MW472.67 g/mol
LogP4.85
Rot. Bonds19

About 2-sulfo-2-(1-sulfoethyl)octadecanoic acid

2-sulfo-2-(1-sulfoethyl)octadecanoic acid (PubChem CID 173114289) has the molecular formula C20H40O8S2 and a molecular weight of 472.67 g/mol. Its IUPAC name is 2-sulfo-2-(1-sulfoethyl)octadecanoic acid.

Molecular Properties

Compound Name2-sulfo-2-(1-sulfoethyl)octadecanoic acid
PubChem CID173114289
Molecular FormulaC20H40O8S2
Molecular Weight472.67 g/mol
Exact Mass472.22
IUPAC Name2-sulfo-2-(1-sulfoethyl)octadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(C(=O)O)(C(C)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C20H40O8S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(19(21)22,30(26,27)28)18(2)29(23,24)25/h18H,3-17H2,1-2H3,(H,21,22)(H,23,24,25)(H,26,27,28)
InChIKeyCBSSABJTMMARAD-UHFFFAOYSA-N
XLogP4.85
TPSA146.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.67
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

azane;3-ethyl-2-hexyl-2-sulfobutanedioic acid
CID 174630918
azane;2,3-didecyl-2-sulfobutanedioic acid
CID 173238885
azane;2,3-didodecyl-2-sulfobutanedioic acid
CID 173066079
2,3-didodecyl-2-sulfopentanedioic acid
CID 139794809
potassium;3-hexadecyl-2-octadecyl-2-sulfobutanedioic acid;hydride
CID 173155049
sodium;2,3-dihexyl-2-sulfobutanedioic acid;hydride
CID 173009804
magnesium;2,3-didodecyl-2-sulfobutanedioic acid;hydride
CID 174056116
CID 87087473
CID 87087473
2-hexyl-2-octyl-3-sulfobutanedioic acid
CID 88666278
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933

Frequently Asked Questions

What is the IUPAC name of 2-sulfo-2-(1-sulfoethyl)octadecanoic acid?
The IUPAC name of 2-sulfo-2-(1-sulfoethyl)octadecanoic acid (CID 173114289) is 2-sulfo-2-(1-sulfoethyl)octadecanoic acid.
What is the SMILES notation for 2-sulfo-2-(1-sulfoethyl)octadecanoic acid?
The canonical SMILES for 2-sulfo-2-(1-sulfoethyl)octadecanoic acid is CCCCCCCCCCCCCCCCC(C(=O)O)(C(C)S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 2-sulfo-2-(1-sulfoethyl)octadecanoic acid?
The InChIKey is CBSSABJTMMARAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O8S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(19(21)22,30(26,27)28)18(2)29(23,24)25/h18H,3-17H2,1-2H3,(H,21,22)(H,23,24,25)(H,26,27,28).
What are the key properties of 2-sulfo-2-(1-sulfoethyl)octadecanoic acid?
2-sulfo-2-(1-sulfoethyl)octadecanoic acid has a molecular weight of 472.67 g/mol, XLogP of 4.85, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfo-2-(1-sulfoethyl)octadecanoic acid is sourced from PubChem (CID 173114289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).