2-(4-methylpentoxysulfonyl)butanedioic acid

C10H18O7S — CID 23028486

IUPAC2-(4-methylpentoxysulfonyl)butanedioic acid
SMILESCC(C)CCCOS(=O)(=O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C10H18O7S/c1-7(2)4-3-5-17-18(15,16)8(10(13)14)6-9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyVMHMTCKURBUDDW-UHFFFAOYSA-N
MW282.31 g/mol
LogP0.70
Rot. Bonds9

About 2-(4-methylpentoxysulfonyl)butanedioic acid

2-(4-methylpentoxysulfonyl)butanedioic acid (PubChem CID 23028486) has the molecular formula C10H18O7S and a molecular weight of 282.31 g/mol. Its IUPAC name is 2-(4-methylpentoxysulfonyl)butanedioic acid.

Molecular Properties

Compound Name2-(4-methylpentoxysulfonyl)butanedioic acid
PubChem CID23028486
Molecular FormulaC10H18O7S
Molecular Weight282.31 g/mol
Exact Mass282.08
IUPAC Name2-(4-methylpentoxysulfonyl)butanedioic acid
SMILESCC(C)CCCOS(=O)(=O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C10H18O7S/c1-7(2)4-3-5-17-18(15,16)8(10(13)14)6-9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyVMHMTCKURBUDDW-UHFFFAOYSA-N
XLogP0.70
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpentoxysulfonyl)butanedioic acid?
The IUPAC name of 2-(4-methylpentoxysulfonyl)butanedioic acid (CID 23028486) is 2-(4-methylpentoxysulfonyl)butanedioic acid.
What is the SMILES notation for 2-(4-methylpentoxysulfonyl)butanedioic acid?
The canonical SMILES for 2-(4-methylpentoxysulfonyl)butanedioic acid is CC(C)CCCOS(=O)(=O)C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(4-methylpentoxysulfonyl)butanedioic acid?
The InChIKey is VMHMTCKURBUDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O7S/c1-7(2)4-3-5-17-18(15,16)8(10(13)14)6-9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2-(4-methylpentoxysulfonyl)butanedioic acid?
2-(4-methylpentoxysulfonyl)butanedioic acid has a molecular weight of 282.31 g/mol, XLogP of 0.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpentoxysulfonyl)butanedioic acid is sourced from PubChem (CID 23028486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).