butyl hydrogen sulfate;heptane

C11H26O4S — CID 175360663

IUPACbutyl hydrogen sulfate;heptane
SMILESCCCCCCC.CCCCOS(=O)(=O)O
InChIInChI=1S/C7H16.C4H10O4S/c1-3-5-7-6-4-2;1-2-3-4-8-9(5,6)7/h3-7H2,1-2H3;2-4H2,1H3,(H,5,6,7)
InChIKeyMRWRCYQDXRSSHN-UHFFFAOYSA-N
MW254.39 g/mol
LogP3.58
Rot. Bonds8

About butyl hydrogen sulfate;heptane

butyl hydrogen sulfate;heptane (PubChem CID 175360663) has the molecular formula C11H26O4S and a molecular weight of 254.39 g/mol. Its IUPAC name is butyl hydrogen sulfate;heptane.

Molecular Properties

Compound Namebutyl hydrogen sulfate;heptane
PubChem CID175360663
Molecular FormulaC11H26O4S
Molecular Weight254.39 g/mol
Exact Mass254.16
IUPAC Namebutyl hydrogen sulfate;heptane
SMILESCCCCCCC.CCCCOS(=O)(=O)O
InChIInChI=1S/C7H16.C4H10O4S/c1-3-5-7-6-4-2;1-2-3-4-8-9(5,6)7/h3-7H2,1-2H3;2-4H2,1H3,(H,5,6,7)
InChIKeyMRWRCYQDXRSSHN-UHFFFAOYSA-N
XLogP3.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.39
LogP ≤ 53.58
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

decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
Sodiumn-tridecylsulphate
CID 131877406
CID 87182380
CID 87182380
tridecyl hydrogen sulfate;hydrate
CID 88668618
magnesium icosyl hydrogen sulfate
CID 21125099
alumane;octadecyl hydrogen sulfate
CID 175420064
CID 170845374
CID 170845374
azanium decyl hydrogen sulfate
CID 21115891
butyl hydrogen sulfate;phosphane
CID 173112718
sodium;dodecyl hydrogen sulfate;hydride
CID 173193135
butyl hydrogen sulfate;hydrazine
CID 88762415
azane;N,N-dimethylmethanamine;octyl hydrogen sulfate
CID 174666846

Frequently Asked Questions

What is the IUPAC name of butyl hydrogen sulfate;heptane?
The IUPAC name of butyl hydrogen sulfate;heptane (CID 175360663) is butyl hydrogen sulfate;heptane.
What is the SMILES notation for butyl hydrogen sulfate;heptane?
The canonical SMILES for butyl hydrogen sulfate;heptane is CCCCCCC.CCCCOS(=O)(=O)O.
What is the InChIKey of butyl hydrogen sulfate;heptane?
The InChIKey is MRWRCYQDXRSSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16.C4H10O4S/c1-3-5-7-6-4-2;1-2-3-4-8-9(5,6)7/h3-7H2,1-2H3;2-4H2,1H3,(H,5,6,7).
What are the key properties of butyl hydrogen sulfate;heptane?
butyl hydrogen sulfate;heptane has a molecular weight of 254.39 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl hydrogen sulfate;heptane is sourced from PubChem (CID 175360663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).