6-methylheptyl hydrogen sulfate;hydrate

C8H20O5S — CID 175139560

IUPAC6-methylheptyl hydrogen sulfate;hydrate
SMILESCC(C)CCCCCOS(=O)(=O)O.O
InChIInChI=1S/C8H18O4S.H2O/c1-8(2)6-4-3-5-7-12-13(9,10)11;/h8H,3-7H2,1-2H3,(H,9,10,11);1H2
InChIKeyWCGYPBYXJQLRJQ-UHFFFAOYSA-N
MW228.31 g/mol
LogP1.20
Rot. Bonds7

About 6-methylheptyl hydrogen sulfate;hydrate

6-methylheptyl hydrogen sulfate;hydrate (PubChem CID 175139560) has the molecular formula C8H20O5S and a molecular weight of 228.31 g/mol. Its IUPAC name is 6-methylheptyl hydrogen sulfate;hydrate.

Molecular Properties

Compound Name6-methylheptyl hydrogen sulfate;hydrate
PubChem CID175139560
Molecular FormulaC8H20O5S
Molecular Weight228.31 g/mol
Exact Mass228.10
IUPAC Name6-methylheptyl hydrogen sulfate;hydrate
SMILESCC(C)CCCCCOS(=O)(=O)O.O
InChIInChI=1S/C8H18O4S.H2O/c1-8(2)6-4-3-5-7-12-13(9,10)11;/h8H,3-7H2,1-2H3,(H,9,10,11);1H2
InChIKeyWCGYPBYXJQLRJQ-UHFFFAOYSA-N
XLogP1.20
TPSA95.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azane;6-methylheptyl hydrogen sulfate;hydrate
CID 175169706
sodium;2-hydroxypropanoate;16-methylheptadecyl hydrogen sulfate
CID 160574165
2-aminobutan-1-ol;16-methylheptadecyl hydrogen sulfate
CID 175358776
6-methylheptyl methanesulfonate
CID 59379076
3,7,11,15-tetramethylhexadecyl hydrogen sulfate
CID 20659550
10-methylundecyl sulfamate
CID 175528818
tridecyl hydrogen sulfate;hydrate
CID 88668618
6-methylheptyl 6-methylheptane-1-sulfonate
CID 87243224
14-ethyloctadecyl hydrogen sulfate
CID 139778454
decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
Sodiumn-tridecylsulphate
CID 131877406
CID 87182380
CID 87182380

Frequently Asked Questions

What is the IUPAC name of 6-methylheptyl hydrogen sulfate;hydrate?
The IUPAC name of 6-methylheptyl hydrogen sulfate;hydrate (CID 175139560) is 6-methylheptyl hydrogen sulfate;hydrate.
What is the SMILES notation for 6-methylheptyl hydrogen sulfate;hydrate?
The canonical SMILES for 6-methylheptyl hydrogen sulfate;hydrate is CC(C)CCCCCOS(=O)(=O)O.O.
What is the InChIKey of 6-methylheptyl hydrogen sulfate;hydrate?
The InChIKey is WCGYPBYXJQLRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O4S.H2O/c1-8(2)6-4-3-5-7-12-13(9,10)11;/h8H,3-7H2,1-2H3,(H,9,10,11);1H2.
What are the key properties of 6-methylheptyl hydrogen sulfate;hydrate?
6-methylheptyl hydrogen sulfate;hydrate has a molecular weight of 228.31 g/mol, XLogP of 1.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptyl hydrogen sulfate;hydrate is sourced from PubChem (CID 175139560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).