3-sulfohexanedioic acid

C6H10O7S — CID 18957605

IUPAC3-sulfohexanedioic acid
SMILESO=C(O)CCC(CC(=O)O)S(=O)(=O)O
InChIInChI=1S/C6H10O7S/c7-5(8)2-1-4(3-6(9)10)14(11,12)13/h4H,1-3H2,(H,7,8)(H,9,10)(H,11,12,13)
InChIKeyDIXYCGPRTPDMHQ-UHFFFAOYSA-N
MW226.21 g/mol
LogP-0.42
Rot. Bonds6

About 3-sulfohexanedioic acid

3-sulfohexanedioic acid (PubChem CID 18957605) has the molecular formula C6H10O7S and a molecular weight of 226.21 g/mol. Its IUPAC name is 3-sulfohexanedioic acid.

Molecular Properties

Compound Name3-sulfohexanedioic acid
PubChem CID18957605
Molecular FormulaC6H10O7S
Molecular Weight226.21 g/mol
Exact Mass226.01
IUPAC Name3-sulfohexanedioic acid
SMILESO=C(O)CCC(CC(=O)O)S(=O)(=O)O
InChIInChI=1S/C6H10O7S/c7-5(8)2-1-4(3-6(9)10)14(11,12)13/h4H,1-3H2,(H,7,8)(H,9,10)(H,11,12,13)
InChIKeyDIXYCGPRTPDMHQ-UHFFFAOYSA-N
XLogP-0.42
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.21
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 3-sulfohexanedioic acid?
The IUPAC name of 3-sulfohexanedioic acid (CID 18957605) is 3-sulfohexanedioic acid.
What is the SMILES notation for 3-sulfohexanedioic acid?
The canonical SMILES for 3-sulfohexanedioic acid is O=C(O)CCC(CC(=O)O)S(=O)(=O)O.
What is the InChIKey of 3-sulfohexanedioic acid?
The InChIKey is DIXYCGPRTPDMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O7S/c7-5(8)2-1-4(3-6(9)10)14(11,12)13/h4H,1-3H2,(H,7,8)(H,9,10)(H,11,12,13).
What are the key properties of 3-sulfohexanedioic acid?
3-sulfohexanedioic acid has a molecular weight of 226.21 g/mol, XLogP of -0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfohexanedioic acid is sourced from PubChem (CID 18957605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).