guanidine;2-hydroxy-5-sulfobenzoic acid;propan-2-ol

C11H19N3O7S — CID 157150038

IUPACguanidine;2-hydroxy-5-sulfobenzoic acid;propan-2-ol
SMILESCC(C)O.O=C(O)c1cc(S(=O)(=O)O)ccc1O.[H]N=C(N)N
InChIInChI=1S/C7H6O6S.C3H8O.CH5N3/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;1-3(2)4;2-1(3)4/h1-3,8H,(H,9,10)(H,11,12,13);3-4H,1-2H3;(H5,2,3,4)
InChIKeyALDNVBJJCPGQDP-UHFFFAOYSA-N
MW337.35 g/mol
LogP-0.44
Rot. Bonds2

About guanidine;2-hydroxy-5-sulfobenzoic acid;propan-2-ol

guanidine;2-hydroxy-5-sulfobenzoic acid;propan-2-ol (PubChem CID 157150038) has the molecular formula C11H19N3O7S and a molecular weight of 337.35 g/mol. Its IUPAC name is guanidine;2-hydroxy-5-sulfobenzoic acid;propan-2-ol.

Molecular Properties

Compound Nameguanidine;2-hydroxy-5-sulfobenzoic acid;propan-2-ol
PubChem CID157150038
Molecular FormulaC11H19N3O7S
Molecular Weight337.35 g/mol
Exact Mass337.09
IUPAC Nameguanidine;2-hydroxy-5-sulfobenzoic acid;propan-2-ol
SMILESCC(C)O.O=C(O)c1cc(S(=O)(=O)O)ccc1O.[H]N=C(N)N
InChIInChI=1S/C7H6O6S.C3H8O.CH5N3/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;1-3(2)4;2-1(3)4/h1-3,8H,(H,9,10)(H,11,12,13);3-4H,1-2H3;(H5,2,3,4)
InChIKeyALDNVBJJCPGQDP-UHFFFAOYSA-N
XLogP-0.44
TPSA208.02 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.35
LogP ≤ 5-0.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethane;2-hydroxy-5-sulfobenzoic acid
CID 143907682
disodium;hydride;2-hydroxy-5-sulfobenzoic acid
CID 173215805
ethane-1,2-diol;2-hydroxy-5-sulfobenzoic acid;dihydrate
CID 175240045
sodium;hydride;2-hydroxy-5-sulfobenzoic acid;hydrochloride
CID 175438165
acetic acid;2-hydroxy-5-sulfobenzoic acid;propanoic acid
CID 161008670
2-hydroxy-5-(2-methylpropylsulfamoyl)benzoic acid
CID 14490063
CID 173341839
CID 173341839
5-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-2-hydroxybenzoic acid
CID 106168283
4-sulfophthalic acid;trihydrochloride
CID 173375578
2-hydroxy-5-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzoic acid
CID 107215836
5-[ethyl(2-methylpropyl)sulfamoyl]-2-hydroxybenzoic acid
CID 43273626
5-[[(3-carboxy-4-hydroxyphenyl)sulfonylamino]sulfamoyl]-2-hydroxybenzoic acid
CID 170854611

Frequently Asked Questions

What is the IUPAC name of guanidine;2-hydroxy-5-sulfobenzoic acid;propan-2-ol?
The IUPAC name of guanidine;2-hydroxy-5-sulfobenzoic acid;propan-2-ol (CID 157150038) is guanidine;2-hydroxy-5-sulfobenzoic acid;propan-2-ol.
What is the SMILES notation for guanidine;2-hydroxy-5-sulfobenzoic acid;propan-2-ol?
The canonical SMILES for guanidine;2-hydroxy-5-sulfobenzoic acid;propan-2-ol is CC(C)O.O=C(O)c1cc(S(=O)(=O)O)ccc1O.[H]N=C(N)N.
What is the InChIKey of guanidine;2-hydroxy-5-sulfobenzoic acid;propan-2-ol?
The InChIKey is ALDNVBJJCPGQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O6S.C3H8O.CH5N3/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;1-3(2)4;2-1(3)4/h1-3,8H,(H,9,10)(H,11,12,13);3-4H,1-2H3;(H5,2,3,4).
What are the key properties of guanidine;2-hydroxy-5-sulfobenzoic acid;propan-2-ol?
guanidine;2-hydroxy-5-sulfobenzoic acid;propan-2-ol has a molecular weight of 337.35 g/mol, XLogP of -0.44, 2 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for guanidine;2-hydroxy-5-sulfobenzoic acid;propan-2-ol is sourced from PubChem (CID 157150038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).