deuterio 4-(3-methoxysulfonylbutyldisulfanyl)butane-2-sulfonate

C9H20O6S4 — CID 88866576

IUPACdeuterio 4-(3-methoxysulfonylbutyldisulfanyl)butane-2-sulfonate
SMILES[2H]OS(=O)(=O)C(C)CCSSCCC(C)S(=O)(=O)OC
InChIInChI=1S/C9H20O6S4/c1-8(18(10,11)12)4-6-16-17-7-5-9(2)19(13,14)15-3/h8-9H,4-7H2,1-3H3,(H,10,11,12)/i/hD
InChIKeyVDSKRPWWWHCJRO-DYCDLGHISA-N
MW353.53 g/mol
LogP1.79
Rot. Bonds11

About deuterio 4-(3-methoxysulfonylbutyldisulfanyl)butane-2-sulfonate

deuterio 4-(3-methoxysulfonylbutyldisulfanyl)butane-2-sulfonate (PubChem CID 88866576) has the molecular formula C9H20O6S4 and a molecular weight of 353.53 g/mol. Its IUPAC name is deuterio 4-(3-methoxysulfonylbutyldisulfanyl)butane-2-sulfonate.

Molecular Properties

Compound Namedeuterio 4-(3-methoxysulfonylbutyldisulfanyl)butane-2-sulfonate
PubChem CID88866576
Molecular FormulaC9H20O6S4
Molecular Weight353.53 g/mol
Exact Mass353.02
IUPAC Namedeuterio 4-(3-methoxysulfonylbutyldisulfanyl)butane-2-sulfonate
SMILES[2H]OS(=O)(=O)C(C)CCSSCCC(C)S(=O)(=O)OC
InChIInChI=1S/C9H20O6S4/c1-8(18(10,11)12)4-6-16-17-7-5-9(2)19(13,14)15-3/h8-9H,4-7H2,1-3H3,(H,10,11,12)/i/hD
InChIKeyVDSKRPWWWHCJRO-DYCDLGHISA-N
XLogP1.79
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.53
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

azane;methyl 4-hydroxybutane-2-sulfonate
CID 174689205
4-methylsulfanylbutane-2-sulfonic acid
CID 118258379
tetradecane-2,13-disulfonic acid
CID 155491142
5-hydroperoxyhexane-2-sulfonic acid
CID 20769707
4-silylbutane-2-sulfonic acid
CID 175153997
methyl 3-methyl-1-silylbutane-1-sulfonate
CID 174876146
butane-1,4-diol;methyl methanesulfonate
CID 175275162
methyl 2-ethyl-4-(3-methoxycarbonylpentyldisulfanyl)butanoate
CID 141221239
1-[(propan-2-ylamino)carbamoyloxy]-3-(propan-2-yldisulfanyl)propane-1-sulfonic acid
CID 129154095
1-ethoxysulfonylethanesulfonic acid
CID 87494252
4-(3-dimethoxysilylbutyltrisulfanyl)butan-2-yl-dimethoxysilane
CID 154083059
5-methyl-6-oxoheptane-2-sulfonic acid
CID 164944783

Frequently Asked Questions

What is the IUPAC name of deuterio 4-(3-methoxysulfonylbutyldisulfanyl)butane-2-sulfonate?
The IUPAC name of deuterio 4-(3-methoxysulfonylbutyldisulfanyl)butane-2-sulfonate (CID 88866576) is deuterio 4-(3-methoxysulfonylbutyldisulfanyl)butane-2-sulfonate.
What is the SMILES notation for deuterio 4-(3-methoxysulfonylbutyldisulfanyl)butane-2-sulfonate?
The canonical SMILES for deuterio 4-(3-methoxysulfonylbutyldisulfanyl)butane-2-sulfonate is [2H]OS(=O)(=O)C(C)CCSSCCC(C)S(=O)(=O)OC.
What is the InChIKey of deuterio 4-(3-methoxysulfonylbutyldisulfanyl)butane-2-sulfonate?
The InChIKey is VDSKRPWWWHCJRO-DYCDLGHISA-N. The full InChI is InChI=1S/C9H20O6S4/c1-8(18(10,11)12)4-6-16-17-7-5-9(2)19(13,14)15-3/h8-9H,4-7H2,1-3H3,(H,10,11,12)/i/hD.
What are the key properties of deuterio 4-(3-methoxysulfonylbutyldisulfanyl)butane-2-sulfonate?
deuterio 4-(3-methoxysulfonylbutyldisulfanyl)butane-2-sulfonate has a molecular weight of 353.53 g/mol, XLogP of 1.79, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio 4-(3-methoxysulfonylbutyldisulfanyl)butane-2-sulfonate is sourced from PubChem (CID 88866576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).