2,3-bis(octylsulfonyl)butanedioic acid

C20H38O8S2 — CID 140975945

IUPAC2,3-bis(octylsulfonyl)butanedioic acid
SMILESCCCCCCCCS(=O)(=O)C(C(=O)O)C(C(=O)O)S(=O)(=O)CCCCCCCC
InChIInChI=1S/C20H38O8S2/c1-3-5-7-9-11-13-15-29(25,26)17(19(21)22)18(20(23)24)30(27,28)16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3,(H,21,22)(H,23,24)
InChIKeySGZYLUFRQCYVHZ-UHFFFAOYSA-N
MW470.65 g/mol
LogP3.44
Rot. Bonds19

About 2,3-bis(octylsulfonyl)butanedioic acid

2,3-bis(octylsulfonyl)butanedioic acid (PubChem CID 140975945) has the molecular formula C20H38O8S2 and a molecular weight of 470.65 g/mol. Its IUPAC name is 2,3-bis(octylsulfonyl)butanedioic acid.

Molecular Properties

Compound Name2,3-bis(octylsulfonyl)butanedioic acid
PubChem CID140975945
Molecular FormulaC20H38O8S2
Molecular Weight470.65 g/mol
Exact Mass470.20
IUPAC Name2,3-bis(octylsulfonyl)butanedioic acid
SMILESCCCCCCCCS(=O)(=O)C(C(=O)O)C(C(=O)O)S(=O)(=O)CCCCCCCC
InChIInChI=1S/C20H38O8S2/c1-3-5-7-9-11-13-15-29(25,26)17(19(21)22)18(20(23)24)30(27,28)16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3,(H,21,22)(H,23,24)
InChIKeySGZYLUFRQCYVHZ-UHFFFAOYSA-N
XLogP3.44
TPSA142.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.65
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-nonylsulfonylbutanoic acid
CID 82182851
2-octadecylsulfonylpropanoic acid
CID 22623737
3-amino-2-pentylsulfonylpropanoic acid
CID 107767249
2-octylsulfonylpropanoate
CID 57360053
ethyl 2-chloro-2-hexylsulfonylacetate
CID 134891109
1-propan-2-ylsulfonylhexane
CID 59079246
1-pentan-3-ylsulfonyldodecane
CID 90977253
2-heptylsulfonyl-3-phenylpropanoic acid
CID 60793032
1-[bis(methylsulfonyl)methylsulfonyl]octadecane
CID 153470196
7-chloro-7-pentylsulfonylheptanoic acid
CID 13406109
bis(1-pentylsulfonylethyl) carbonate
CID 87577524
3-methyl-2-(4-methylpentylsulfonyl)butanoic acid
CID 105354640

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(octylsulfonyl)butanedioic acid?
The IUPAC name of 2,3-bis(octylsulfonyl)butanedioic acid (CID 140975945) is 2,3-bis(octylsulfonyl)butanedioic acid.
What is the SMILES notation for 2,3-bis(octylsulfonyl)butanedioic acid?
The canonical SMILES for 2,3-bis(octylsulfonyl)butanedioic acid is CCCCCCCCS(=O)(=O)C(C(=O)O)C(C(=O)O)S(=O)(=O)CCCCCCCC.
What is the InChIKey of 2,3-bis(octylsulfonyl)butanedioic acid?
The InChIKey is SGZYLUFRQCYVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O8S2/c1-3-5-7-9-11-13-15-29(25,26)17(19(21)22)18(20(23)24)30(27,28)16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2,3-bis(octylsulfonyl)butanedioic acid?
2,3-bis(octylsulfonyl)butanedioic acid has a molecular weight of 470.65 g/mol, XLogP of 3.44, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(octylsulfonyl)butanedioic acid is sourced from PubChem (CID 140975945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).