[3-methyl-2-(sulfooxymethyl)butyl] hydrogen sulfate

C6H14O8S2 — CID 155613480

IUPAC[3-methyl-2-(sulfooxymethyl)butyl] hydrogen sulfate
SMILESCC(C)C(COS(=O)(=O)O)COS(=O)(=O)O
InChIInChI=1S/C6H14O8S2/c1-5(2)6(3-13-15(7,8)9)4-14-16(10,11)12/h5-6H,3-4H2,1-2H3,(H,7,8,9)(H,10,11,12)
InChIKeyOWMQYOVAARDIJY-UHFFFAOYSA-N
MW278.30 g/mol
LogP-0.10
Rot. Bonds7

About [3-methyl-2-(sulfooxymethyl)butyl] hydrogen sulfate

[3-methyl-2-(sulfooxymethyl)butyl] hydrogen sulfate (PubChem CID 155613480) has the molecular formula C6H14O8S2 and a molecular weight of 278.30 g/mol. Its IUPAC name is [3-methyl-2-(sulfooxymethyl)butyl] hydrogen sulfate.

Molecular Properties

Compound Name[3-methyl-2-(sulfooxymethyl)butyl] hydrogen sulfate
PubChem CID155613480
Molecular FormulaC6H14O8S2
Molecular Weight278.30 g/mol
Exact Mass278.01
IUPAC Name[3-methyl-2-(sulfooxymethyl)butyl] hydrogen sulfate
SMILESCC(C)C(COS(=O)(=O)O)COS(=O)(=O)O
InChIInChI=1S/C6H14O8S2/c1-5(2)6(3-13-15(7,8)9)4-14-16(10,11)12/h5-6H,3-4H2,1-2H3,(H,7,8,9)(H,10,11,12)
InChIKeyOWMQYOVAARDIJY-UHFFFAOYSA-N
XLogP-0.10
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-methyl-2-(sulfooxymethyl)butyl] hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-hydroxy-2-methylpropyl) hydrogen sulfate
CID 91275224
(2-amino-4-methylpentyl) hydrogen sulfate
CID 73425010
1,3-disulfooxybutan-2-yl hydrogen sulfate
CID 118687694
2-(ethylamino)propyl hydrogen sulfate
CID 123389087
3-propan-2-ylheptyl hydrogen sulfate
CID 154505516
(2-ethyl-3-methylbutyl) methanesulfonate
CID 155316894
(2-chloro-2-hydroxyethyl) hydrogen sulfate
CID 174412546
2-methylpropyl hydrogen sulfate;prop-2-enamide
CID 175239758
ethyl hydrogen sulfate
CID 6004
2,3-dibromopropyl hydrogen sulfate
CID 3015809
pent-2-enyl hydrogen sulfate
CID 151367529
ethane-1,2-diol;ethene;ethoxyethane;2-methylpropyl hydrogen sulfate
CID 173150876

Frequently Asked Questions

What is the IUPAC name of [3-methyl-2-(sulfooxymethyl)butyl] hydrogen sulfate?
The IUPAC name of [3-methyl-2-(sulfooxymethyl)butyl] hydrogen sulfate (CID 155613480) is [3-methyl-2-(sulfooxymethyl)butyl] hydrogen sulfate.
What is the SMILES notation for [3-methyl-2-(sulfooxymethyl)butyl] hydrogen sulfate?
The canonical SMILES for [3-methyl-2-(sulfooxymethyl)butyl] hydrogen sulfate is CC(C)C(COS(=O)(=O)O)COS(=O)(=O)O.
What is the InChIKey of [3-methyl-2-(sulfooxymethyl)butyl] hydrogen sulfate?
The InChIKey is OWMQYOVAARDIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O8S2/c1-5(2)6(3-13-15(7,8)9)4-14-16(10,11)12/h5-6H,3-4H2,1-2H3,(H,7,8,9)(H,10,11,12).
What are the key properties of [3-methyl-2-(sulfooxymethyl)butyl] hydrogen sulfate?
[3-methyl-2-(sulfooxymethyl)butyl] hydrogen sulfate has a molecular weight of 278.30 g/mol, XLogP of -0.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-2-(sulfooxymethyl)butyl] hydrogen sulfate is sourced from PubChem (CID 155613480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).