4-(disulfanyl)-6-methylheptane-2,3-disulfonic acid

C8H18O6S4 — CID 87520643

IUPAC4-(disulfanyl)-6-methylheptane-2,3-disulfonic acid
SMILESCC(C)CC(SS)C(C(C)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C8H18O6S4/c1-5(2)4-7(16-15)8(18(12,13)14)6(3)17(9,10)11/h5-8,15H,4H2,1-3H3,(H,9,10,11)(H,12,13,14)
InChIKeyNHSSHRLMRQMOTL-UHFFFAOYSA-N
MW338.49 g/mol
LogP1.51
Rot. Bonds7

About 4-(disulfanyl)-6-methylheptane-2,3-disulfonic acid

4-(disulfanyl)-6-methylheptane-2,3-disulfonic acid (PubChem CID 87520643) has the molecular formula C8H18O6S4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 4-(disulfanyl)-6-methylheptane-2,3-disulfonic acid.

Molecular Properties

Compound Name4-(disulfanyl)-6-methylheptane-2,3-disulfonic acid
PubChem CID87520643
Molecular FormulaC8H18O6S4
Molecular Weight338.49 g/mol
Exact Mass338.00
IUPAC Name4-(disulfanyl)-6-methylheptane-2,3-disulfonic acid
SMILESCC(C)CC(SS)C(C(C)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C8H18O6S4/c1-5(2)4-7(16-15)8(18(12,13)14)6(3)17(9,10)11/h5-8,15H,4H2,1-3H3,(H,9,10,11)(H,12,13,14)
InChIKeyNHSSHRLMRQMOTL-UHFFFAOYSA-N
XLogP1.51
TPSA108.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

pentane-1,2,3,4-tetrasulfonic acid
CID 175548897
5-(disulfanyl)nonane-2,3-disulfonic acid
CID 87520094
5,7-bis(sulfanylmethyl)undecane-3,6,9-trisulfonic acid
CID 174719031
(2S,3R)-3-aminobutane-2-sulfonic acid
CID 123572619
methanesulfonic acid;1-sulfanylethanol
CID 174795676
2-sulfanylpropane-1-sulfonic acid
CID 14389616
sulfuric acid;tetramethylphosphanium
CID 87132357
4,6,8-trimethylnonan-2-yl hydrogen sulfate
CID 57244252
1,5-dihydroxy-4-methylpentane-2-sulfonic acid
CID 87342373
sodium propane-2-sulfonic acid
CID 23363435
3-(disulfanyl)propane-1,2-disulfonic acid
CID 87126443
1-amino-4-hydroxypentane-2-sulfonic acid
CID 150612541

Frequently Asked Questions

What is the IUPAC name of 4-(disulfanyl)-6-methylheptane-2,3-disulfonic acid?
The IUPAC name of 4-(disulfanyl)-6-methylheptane-2,3-disulfonic acid (CID 87520643) is 4-(disulfanyl)-6-methylheptane-2,3-disulfonic acid.
What is the SMILES notation for 4-(disulfanyl)-6-methylheptane-2,3-disulfonic acid?
The canonical SMILES for 4-(disulfanyl)-6-methylheptane-2,3-disulfonic acid is CC(C)CC(SS)C(C(C)S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 4-(disulfanyl)-6-methylheptane-2,3-disulfonic acid?
The InChIKey is NHSSHRLMRQMOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O6S4/c1-5(2)4-7(16-15)8(18(12,13)14)6(3)17(9,10)11/h5-8,15H,4H2,1-3H3,(H,9,10,11)(H,12,13,14).
What are the key properties of 4-(disulfanyl)-6-methylheptane-2,3-disulfonic acid?
4-(disulfanyl)-6-methylheptane-2,3-disulfonic acid has a molecular weight of 338.49 g/mol, XLogP of 1.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(disulfanyl)-6-methylheptane-2,3-disulfonic acid is sourced from PubChem (CID 87520643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).