4-(1-sulfoethyl)heptane-1,5-disulfonic acid

C9H20O9S3 — CID 90691659

IUPAC4-(1-sulfoethyl)heptane-1,5-disulfonic acid
SMILESCCC(C(CCCS(=O)(=O)O)C(C)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C9H20O9S3/c1-3-9(21(16,17)18)8(7(2)20(13,14)15)5-4-6-19(10,11)12/h7-9H,3-6H2,1-2H3,(H,10,11,12)(H,13,14,15)(H,16,17,18)
InChIKeyCTTOUOLWVHGLIL-UHFFFAOYSA-N
MW368.45 g/mol
LogP0.21
Rot. Bonds9

About 4-(1-sulfoethyl)heptane-1,5-disulfonic acid

4-(1-sulfoethyl)heptane-1,5-disulfonic acid (PubChem CID 90691659) has the molecular formula C9H20O9S3 and a molecular weight of 368.45 g/mol. Its IUPAC name is 4-(1-sulfoethyl)heptane-1,5-disulfonic acid.

Molecular Properties

Compound Name4-(1-sulfoethyl)heptane-1,5-disulfonic acid
PubChem CID90691659
Molecular FormulaC9H20O9S3
Molecular Weight368.45 g/mol
Exact Mass368.03
IUPAC Name4-(1-sulfoethyl)heptane-1,5-disulfonic acid
SMILESCCC(C(CCCS(=O)(=O)O)C(C)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C9H20O9S3/c1-3-9(21(16,17)18)8(7(2)20(13,14)15)5-4-6-19(10,11)12/h7-9H,3-6H2,1-2H3,(H,10,11,12)(H,13,14,15)(H,16,17,18)
InChIKeyCTTOUOLWVHGLIL-UHFFFAOYSA-N
XLogP0.21
TPSA163.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methylhexane-1,6-disulfonic acid
CID 172692648
4,6-dimethylheptane-1-sulfonic acid
CID 90030626
butane-2-sulfonic acid;2-methylbutane-1-sulfonic acid;4-methylhexane-1-sulfonic acid;3-methylpentane-1-sulfonic acid
CID 158385667
(4S)-4-methylhexane-3-sulfonic acid
CID 118543691
4-methylhexane-3-sulfonic acid
CID 175310277
dimethyl-propan-2-yl-(3-sulfopropyl)azanium
CID 163820241
4,5-dimethyl-6-oxohex-5-ene-1-sulfonic acid
CID 168873078
16-methylheptadecane-1-sulfonic acid
CID 19380804
heptane-1,3,5-trisulfonic acid
CID 59142045
dodecane-3,4-disulfonic acid
CID 90992683
3-butan-2-yl-4-methylhexane-1,6-disulfonic acid
CID 123492178
4-ethyl-7-[(4-ethyl-5-sulfoheptyl)sulfonyloxymethoxysulfonyl]heptane-3-sulfonic acid
CID 174772675

Frequently Asked Questions

What is the IUPAC name of 4-(1-sulfoethyl)heptane-1,5-disulfonic acid?
The IUPAC name of 4-(1-sulfoethyl)heptane-1,5-disulfonic acid (CID 90691659) is 4-(1-sulfoethyl)heptane-1,5-disulfonic acid.
What is the SMILES notation for 4-(1-sulfoethyl)heptane-1,5-disulfonic acid?
The canonical SMILES for 4-(1-sulfoethyl)heptane-1,5-disulfonic acid is CCC(C(CCCS(=O)(=O)O)C(C)S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 4-(1-sulfoethyl)heptane-1,5-disulfonic acid?
The InChIKey is CTTOUOLWVHGLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O9S3/c1-3-9(21(16,17)18)8(7(2)20(13,14)15)5-4-6-19(10,11)12/h7-9H,3-6H2,1-2H3,(H,10,11,12)(H,13,14,15)(H,16,17,18).
What are the key properties of 4-(1-sulfoethyl)heptane-1,5-disulfonic acid?
4-(1-sulfoethyl)heptane-1,5-disulfonic acid has a molecular weight of 368.45 g/mol, XLogP of 0.21, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-sulfoethyl)heptane-1,5-disulfonic acid is sourced from PubChem (CID 90691659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).