ethane-1,1-disulfonic acid;formamide

C3H9NO7S2 — CID 175238260

IUPACethane-1,1-disulfonic acid;formamide
SMILESCC(S(=O)(=O)O)S(=O)(=O)O.NC=O
InChIInChI=1S/C2H6O6S2.CH3NO/c1-2(9(3,4)5)10(6,7)8;2-1-3/h2H,1H3,(H,3,4,5)(H,6,7,8);1H,(H2,2,3)
InChIKeyUOKPZHPOLCNGMD-UHFFFAOYSA-N
MW235.24 g/mol
LogP-1.79
Rot. Bonds2

About ethane-1,1-disulfonic acid;formamide

ethane-1,1-disulfonic acid;formamide (PubChem CID 175238260) has the molecular formula C3H9NO7S2 and a molecular weight of 235.24 g/mol. Its IUPAC name is ethane-1,1-disulfonic acid;formamide.

Molecular Properties

Compound Nameethane-1,1-disulfonic acid;formamide
PubChem CID175238260
Molecular FormulaC3H9NO7S2
Molecular Weight235.24 g/mol
Exact Mass234.98
IUPAC Nameethane-1,1-disulfonic acid;formamide
SMILESCC(S(=O)(=O)O)S(=O)(=O)O.NC=O
InChIInChI=1S/C2H6O6S2.CH3NO/c1-2(9(3,4)5)10(6,7)8;2-1-3/h2H,1H3,(H,3,4,5)(H,6,7,8);1H,(H2,2,3)
InChIKeyUOKPZHPOLCNGMD-UHFFFAOYSA-N
XLogP-1.79
TPSA151.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 5-1.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane-1,1-disulfonic acid;ethanesulfonamide
CID 174583583
azane;hydron;1-sulfoethanesulfonate
CID 173184387
sulfuric acid;tetramethylphosphanium
CID 87132357
sodium propane-2-sulfonic acid
CID 23363435
1-oxobutane-2,3-disulfonic acid
CID 87428047
ethane-1,1-disulfonic acid;morpholine
CID 174515789
(2S,3R)-3-aminobutane-2-sulfonic acid
CID 123572619
2-deuteriopropane-2-sulfonic acid
CID 172728862
lithium;formamide;bromide
CID 160647817
ethane;formamide
CID 142305753
(2R)-1-aminopropane-2-sulfonic acid
CID 55285188
amino(methylamino)methanesulfonic acid;formic acid
CID 174888998

Frequently Asked Questions

What is the IUPAC name of ethane-1,1-disulfonic acid;formamide?
The IUPAC name of ethane-1,1-disulfonic acid;formamide (CID 175238260) is ethane-1,1-disulfonic acid;formamide.
What is the SMILES notation for ethane-1,1-disulfonic acid;formamide?
The canonical SMILES for ethane-1,1-disulfonic acid;formamide is CC(S(=O)(=O)O)S(=O)(=O)O.NC=O.
What is the InChIKey of ethane-1,1-disulfonic acid;formamide?
The InChIKey is UOKPZHPOLCNGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O6S2.CH3NO/c1-2(9(3,4)5)10(6,7)8;2-1-3/h2H,1H3,(H,3,4,5)(H,6,7,8);1H,(H2,2,3).
What are the key properties of ethane-1,1-disulfonic acid;formamide?
ethane-1,1-disulfonic acid;formamide has a molecular weight of 235.24 g/mol, XLogP of -1.79, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,1-disulfonic acid;formamide is sourced from PubChem (CID 175238260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).