4-aminobutane-2-sulfonic acid;phosphoric acid

C4H14NO7PS — CID 175430155

IUPAC4-aminobutane-2-sulfonic acid;phosphoric acid
SMILESCC(CCN)S(=O)(=O)O.O=P(O)(O)O
InChIInChI=1S/C4H11NO3S.H3O4P/c1-4(2-3-5)9(6,7)8;1-5(2,3)4/h4H,2-3,5H2,1H3,(H,6,7,8);(H3,1,2,3,4)
InChIKeyRVWRXNBTGSPFCR-UHFFFAOYSA-N
MW251.20 g/mol
LogP-1.32
Rot. Bonds3

About 4-aminobutane-2-sulfonic acid;phosphoric acid

4-aminobutane-2-sulfonic acid;phosphoric acid (PubChem CID 175430155) has the molecular formula C4H14NO7PS and a molecular weight of 251.20 g/mol. Its IUPAC name is 4-aminobutane-2-sulfonic acid;phosphoric acid.

Molecular Properties

Compound Name4-aminobutane-2-sulfonic acid;phosphoric acid
PubChem CID175430155
Molecular FormulaC4H14NO7PS
Molecular Weight251.20 g/mol
Exact Mass251.02
IUPAC Name4-aminobutane-2-sulfonic acid;phosphoric acid
SMILESCC(CCN)S(=O)(=O)O.O=P(O)(O)O
InChIInChI=1S/C4H11NO3S.H3O4P/c1-4(2-3-5)9(6,7)8;1-5(2,3)4/h4H,2-3,5H2,1H3,(H,6,7,8);(H3,1,2,3,4)
InChIKeyRVWRXNBTGSPFCR-UHFFFAOYSA-N
XLogP-1.32
TPSA158.15 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 5-1.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

13-aminotridecane-2-sulfonic acid
CID 142636781
azane;phosphoric acid;propane-1,2-diamine;sulfuric acid
CID 175414223
4-aminobutane-2-sulfonamide;hydrochloride
CID 170912790
1,4-diamino-2-methylbutane-1-sulfonic acid
CID 158087776
(2R)-1-aminopropane-2-sulfonic acid
CID 55285188
tetradecane-2,13-disulfonic acid
CID 155491142
potassium 1-aminopropane-2-sulfonic acid
CID 23077128
sodium;1,4-diamino-2-methylbutane-1-sulfonic acid;hydride
CID 174769406
4-silylbutane-2-sulfonic acid
CID 175153997
1-(2-aminoethylsulfanyl)propane-2-sulfonic acid
CID 58599769
2-aminoethanesulfonic acid;phosphoric acid
CID 174528492
4-methylsulfanylbutane-2-sulfonic acid
CID 118258379

Frequently Asked Questions

What is the IUPAC name of 4-aminobutane-2-sulfonic acid;phosphoric acid?
The IUPAC name of 4-aminobutane-2-sulfonic acid;phosphoric acid (CID 175430155) is 4-aminobutane-2-sulfonic acid;phosphoric acid.
What is the SMILES notation for 4-aminobutane-2-sulfonic acid;phosphoric acid?
The canonical SMILES for 4-aminobutane-2-sulfonic acid;phosphoric acid is CC(CCN)S(=O)(=O)O.O=P(O)(O)O.
What is the InChIKey of 4-aminobutane-2-sulfonic acid;phosphoric acid?
The InChIKey is RVWRXNBTGSPFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO3S.H3O4P/c1-4(2-3-5)9(6,7)8;1-5(2,3)4/h4H,2-3,5H2,1H3,(H,6,7,8);(H3,1,2,3,4).
What are the key properties of 4-aminobutane-2-sulfonic acid;phosphoric acid?
4-aminobutane-2-sulfonic acid;phosphoric acid has a molecular weight of 251.20 g/mol, XLogP of -1.32, 3 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobutane-2-sulfonic acid;phosphoric acid is sourced from PubChem (CID 175430155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).