ethanesulfonic acid;pentane

C7H18O3S — CID 174496196

IUPACethanesulfonic acid;pentane
SMILESCCCCC.CCS(=O)(=O)O
InChIInChI=1S/C5H12.C2H6O3S/c1-3-5-4-2;1-2-6(3,4)5/h3-5H2,1-2H3;2H2,1H3,(H,3,4,5)
InChIKeyGGSSFUZJWAAYBM-UHFFFAOYSA-N
MW182.28 g/mol
LogP2.09
Rot. Bonds3

About ethanesulfonic acid;pentane

ethanesulfonic acid;pentane (PubChem CID 174496196) has the molecular formula C7H18O3S and a molecular weight of 182.28 g/mol. Its IUPAC name is ethanesulfonic acid;pentane.

Molecular Properties

Compound Nameethanesulfonic acid;pentane
PubChem CID174496196
Molecular FormulaC7H18O3S
Molecular Weight182.28 g/mol
Exact Mass182.10
IUPAC Nameethanesulfonic acid;pentane
SMILESCCCCC.CCS(=O)(=O)O
InChIInChI=1S/C5H12.C2H6O3S/c1-3-5-4-2;1-2-6(3,4)5/h3-5H2,1-2H3;2H2,1H3,(H,3,4,5)
InChIKeyGGSSFUZJWAAYBM-UHFFFAOYSA-N
XLogP2.09
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.28
LogP ≤ 52.09
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

butane-1-sulfonic acid;sulfane
CID 174687882
CID 172853428
CID 172853428
CID 172750944
CID 172750944
sodium;butane-1-sulfonic acid;hydroxide
CID 175272255
decane-1-sulfonic acid
CID 157391186
gold;pentane-1-sulfonic acid
CID 174800543
butane;ethanesulfonic acid;propane
CID 174496199
cobalt;ethanesulfonic acid
CID 162463828
ethanesulfonic acid;hexahydrofluoride
CID 174503180
ethanesulfonic acid;zinc
CID 87105443
pentane;silver;sulfurothioic O-acid
CID 174495617
methanamine;pentane-1-sulfonic acid
CID 87578509

Frequently Asked Questions

What is the IUPAC name of ethanesulfonic acid;pentane?
The IUPAC name of ethanesulfonic acid;pentane (CID 174496196) is ethanesulfonic acid;pentane.
What is the SMILES notation for ethanesulfonic acid;pentane?
The canonical SMILES for ethanesulfonic acid;pentane is CCCCC.CCS(=O)(=O)O.
What is the InChIKey of ethanesulfonic acid;pentane?
The InChIKey is GGSSFUZJWAAYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12.C2H6O3S/c1-3-5-4-2;1-2-6(3,4)5/h3-5H2,1-2H3;2H2,1H3,(H,3,4,5).
What are the key properties of ethanesulfonic acid;pentane?
ethanesulfonic acid;pentane has a molecular weight of 182.28 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethanesulfonic acid;pentane is sourced from PubChem (CID 174496196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).