heptane;propan-2-ol;sulfuric acid

C10H26O5S — CID 87329461

IUPACheptane;propan-2-ol;sulfuric acid
SMILESCC(C)O.CCCCCCC.O=S(=O)(O)O
InChIInChI=1S/C7H16.C3H8O.H2O4S/c1-3-5-7-6-4-2;1-3(2)4;1-5(2,3)4/h3-7H2,1-2H3;3-4H,1-2H3;(H2,1,2,3,4)
InChIKeyLUENFFNOCSEYCG-UHFFFAOYSA-N
MW258.38 g/mol
LogP2.71
Rot. Bonds4

About heptane;propan-2-ol;sulfuric acid

heptane;propan-2-ol;sulfuric acid (PubChem CID 87329461) has the molecular formula C10H26O5S and a molecular weight of 258.38 g/mol. Its IUPAC name is heptane;propan-2-ol;sulfuric acid.

Molecular Properties

Compound Nameheptane;propan-2-ol;sulfuric acid
PubChem CID87329461
Molecular FormulaC10H26O5S
Molecular Weight258.38 g/mol
Exact Mass258.15
IUPAC Nameheptane;propan-2-ol;sulfuric acid
SMILESCC(C)O.CCCCCCC.O=S(=O)(O)O
InChIInChI=1S/C7H16.C3H8O.H2O4S/c1-3-5-7-6-4-2;1-3(2)4;1-5(2,3)4/h3-7H2,1-2H3;3-4H,1-2H3;(H2,1,2,3,4)
InChIKeyLUENFFNOCSEYCG-UHFFFAOYSA-N
XLogP2.71
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.38
LogP ≤ 52.71
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of heptane;propan-2-ol;sulfuric acid?
The IUPAC name of heptane;propan-2-ol;sulfuric acid (CID 87329461) is heptane;propan-2-ol;sulfuric acid.
What is the SMILES notation for heptane;propan-2-ol;sulfuric acid?
The canonical SMILES for heptane;propan-2-ol;sulfuric acid is CC(C)O.CCCCCCC.O=S(=O)(O)O.
What is the InChIKey of heptane;propan-2-ol;sulfuric acid?
The InChIKey is LUENFFNOCSEYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16.C3H8O.H2O4S/c1-3-5-7-6-4-2;1-3(2)4;1-5(2,3)4/h3-7H2,1-2H3;3-4H,1-2H3;(H2,1,2,3,4).
What are the key properties of heptane;propan-2-ol;sulfuric acid?
heptane;propan-2-ol;sulfuric acid has a molecular weight of 258.38 g/mol, XLogP of 2.71, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptane;propan-2-ol;sulfuric acid is sourced from PubChem (CID 87329461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).