CID 87100695

C4H8KO3S — CID 87100695

IUPAC—
SMILESCC1(S(=O)(=O)O)CC1.[K]
InChIInChI=1S/C4H8O3S.K/c1-4(2-3-4)8(5,6)7;/h2-3H2,1H3,(H,5,6,7);
InChIKeyCVMGHIHREWMHSK-UHFFFAOYSA-N
MW175.27 g/mol
LogP0.05
Rot. Bonds1

About CID 87100695

CID 87100695 (PubChem CID 87100695) has the molecular formula C4H8KO3S and a molecular weight of 175.27 g/mol.

Molecular Properties

Compound NameCID 87100695
PubChem CID87100695
Molecular FormulaC4H8KO3S
Molecular Weight175.27 g/mol
Exact Mass174.98
IUPAC Name—
SMILESCC1(S(=O)(=O)O)CC1.[K]
InChIInChI=1S/C4H8O3S.K/c1-4(2-3-4)8(5,6)7;/h2-3H2,1H3,(H,5,6,7);
InChIKeyCVMGHIHREWMHSK-UHFFFAOYSA-N
XLogP0.05
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methylcyclopropane-1-sulfonyl fluoride
CID 162341526
sulfuric acid;2,2,6,6-tetramethylpiperidine
CID 21127455
CID 173015098
CID 173015098
ethane;sulfamic acid
CID 172846940
1-tert-butylcyclohexane-1-sulfonic acid
CID 22930345
(1-methylcyclohexyl)sulfamic acid
CID 102317310
1,3,5-trihydroxycyclohexane-1,3,5-trisulfonic acid
CID 14112809
(4,4-dimethylcyclohexyl)methanesulfonic acid
CID 131183489
dihydroxy-oxo-tellanylidene-λ6-sulfane
CID 175890496
methanol;sulfuric acid
CID 174902694
ethane;sulfuric acid
CID 174865721
1-methyl-2-prop-1-en-2-ylcyclopentane-1-sulfonic acid
CID 174492180

Frequently Asked Questions

What is the IUPAC name of CID 87100695?
The IUPAC name of CID 87100695 (CID 87100695) is not available.
What is the SMILES notation for CID 87100695?
The canonical SMILES for CID 87100695 is CC1(S(=O)(=O)O)CC1.[K].
What is the InChIKey of CID 87100695?
The InChIKey is CVMGHIHREWMHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O3S.K/c1-4(2-3-4)8(5,6)7;/h2-3H2,1H3,(H,5,6,7);.
What are the key properties of CID 87100695?
CID 87100695 has a molecular weight of 175.27 g/mol, XLogP of 0.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87100695 is sourced from PubChem (CID 87100695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).