5,7-bis(sulfanylmethyl)undecane-3,6,9-trisulfonic acid

C13H28O9S5 — CID 174719031

IUPAC5,7-bis(sulfanylmethyl)undecane-3,6,9-trisulfonic acid
SMILESCCC(CC(CS)C(C(CS)CC(CC)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C13H28O9S5/c1-3-11(25(14,15)16)5-9(7-23)13(27(20,21)22)10(8-24)6-12(4-2)26(17,18)19/h9-13,23-24H,3-8H2,1-2H3,(H,14,15,16)(H,17,18,19)(H,20,21,22)
InChIKeyRYVZQUBUGLAYBB-UHFFFAOYSA-N
MW488.69 g/mol
LogP1.45
Rot. Bonds13

About 5,7-bis(sulfanylmethyl)undecane-3,6,9-trisulfonic acid

5,7-bis(sulfanylmethyl)undecane-3,6,9-trisulfonic acid (PubChem CID 174719031) has the molecular formula C13H28O9S5 and a molecular weight of 488.69 g/mol. Its IUPAC name is 5,7-bis(sulfanylmethyl)undecane-3,6,9-trisulfonic acid.

Molecular Properties

Compound Name5,7-bis(sulfanylmethyl)undecane-3,6,9-trisulfonic acid
PubChem CID174719031
Molecular FormulaC13H28O9S5
Molecular Weight488.69 g/mol
Exact Mass488.03
IUPAC Name5,7-bis(sulfanylmethyl)undecane-3,6,9-trisulfonic acid
SMILESCCC(CC(CS)C(C(CS)CC(CC)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C13H28O9S5/c1-3-11(25(14,15)16)5-9(7-23)13(27(20,21)22)10(8-24)6-12(4-2)26(17,18)19/h9-13,23-24H,3-8H2,1-2H3,(H,14,15,16)(H,17,18,19)(H,20,21,22)
InChIKeyRYVZQUBUGLAYBB-UHFFFAOYSA-N
XLogP1.45
TPSA163.11 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.69
LogP ≤ 51.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,8-bis(sulfanyl)-4-(sulfanylmethyl)octane-3,6-disulfonic acid
CID 174785269
heptane-1,3,5-trisulfonic acid
CID 59142045
6-amino-5-methyl-6-oxohexane-3-sulfonic acid
CID 90073176
calcium;hydride;3-sulfopentanoic acid
CID 174879904
4-(disulfanyl)-6-methylheptane-2,3-disulfonic acid
CID 87520643
1,5-dihydroxy-4-methylpentane-2-sulfonic acid
CID 87342373
2-methylsulfonylbutan-1-ol
CID 117037681
ethanesulfonic acid;ethanethiol
CID 22731724
nonane-5-sulfonic acid
CID 22325204
(2R)-butane-2-sulfonic acid
CID 46398806
1-amino-2-sulfanylethanesulfonic acid
CID 18184067
6-ethyldecane-4-sulfonic acid
CID 142743561

Frequently Asked Questions

What is the IUPAC name of 5,7-bis(sulfanylmethyl)undecane-3,6,9-trisulfonic acid?
The IUPAC name of 5,7-bis(sulfanylmethyl)undecane-3,6,9-trisulfonic acid (CID 174719031) is 5,7-bis(sulfanylmethyl)undecane-3,6,9-trisulfonic acid.
What is the SMILES notation for 5,7-bis(sulfanylmethyl)undecane-3,6,9-trisulfonic acid?
The canonical SMILES for 5,7-bis(sulfanylmethyl)undecane-3,6,9-trisulfonic acid is CCC(CC(CS)C(C(CS)CC(CC)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 5,7-bis(sulfanylmethyl)undecane-3,6,9-trisulfonic acid?
The InChIKey is RYVZQUBUGLAYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O9S5/c1-3-11(25(14,15)16)5-9(7-23)13(27(20,21)22)10(8-24)6-12(4-2)26(17,18)19/h9-13,23-24H,3-8H2,1-2H3,(H,14,15,16)(H,17,18,19)(H,20,21,22).
What are the key properties of 5,7-bis(sulfanylmethyl)undecane-3,6,9-trisulfonic acid?
5,7-bis(sulfanylmethyl)undecane-3,6,9-trisulfonic acid has a molecular weight of 488.69 g/mol, XLogP of 1.45, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-bis(sulfanylmethyl)undecane-3,6,9-trisulfonic acid is sourced from PubChem (CID 174719031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).