azane;sulfuric acid;2-[4-(2,2,2-trihydroxyethyl)phenyl]ethane-1,1,1-triol

C10H22N2O10S — CID 175293760

IUPACazane;sulfuric acid;2-[4-(2,2,2-trihydroxyethyl)phenyl]ethane-1,1,1-triol
SMILESN.N.O=S(=O)(O)O.OC(O)(O)Cc1ccc(CC(O)(O)O)cc1
InChIInChI=1S/C10H14O6.2H3N.H2O4S/c11-9(12,13)5-7-1-2-8(4-3-7)6-10(14,15)16;;;1-5(2,3)4/h1-4,11-16H,5-6H2;2*1H3;(H2,1,2,3,4)
InChIKeySNIYSWZXUGYTMI-UHFFFAOYSA-N
MW362.36 g/mol
LogP-2.30
Rot. Bonds4

About azane;sulfuric acid;2-[4-(2,2,2-trihydroxyethyl)phenyl]ethane-1,1,1-triol

azane;sulfuric acid;2-[4-(2,2,2-trihydroxyethyl)phenyl]ethane-1,1,1-triol (PubChem CID 175293760) has the molecular formula C10H22N2O10S and a molecular weight of 362.36 g/mol. Its IUPAC name is azane;sulfuric acid;2-[4-(2,2,2-trihydroxyethyl)phenyl]ethane-1,1,1-triol.

Molecular Properties

Compound Nameazane;sulfuric acid;2-[4-(2,2,2-trihydroxyethyl)phenyl]ethane-1,1,1-triol
PubChem CID175293760
Molecular FormulaC10H22N2O10S
Molecular Weight362.36 g/mol
Exact Mass362.10
IUPAC Nameazane;sulfuric acid;2-[4-(2,2,2-trihydroxyethyl)phenyl]ethane-1,1,1-triol
SMILESN.N.O=S(=O)(O)O.OC(O)(O)Cc1ccc(CC(O)(O)O)cc1
InChIInChI=1S/C10H14O6.2H3N.H2O4S/c11-9(12,13)5-7-1-2-8(4-3-7)6-10(14,15)16;;;1-5(2,3)4/h1-4,11-16H,5-6H2;2*1H3;(H2,1,2,3,4)
InChIKeySNIYSWZXUGYTMI-UHFFFAOYSA-N
XLogP-2.30
TPSA265.98 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.36
LogP ≤ 5-2.30
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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2-methyl-1-(4-methylsulfonylphenyl)propan-2-ol
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1-[4-(2,2-dihydroxypropyl)phenyl]propane-2,2-diol
CID 19697324
1-(4-ethylsulfonylphenyl)-2-methylpropan-2-ol
CID 116928680
2-amino-1-phenylpropan-2-ol;sulfo hydrogen sulfate
CID 69452093
naphthalene;sulfuric acid
CID 69493753
benzene;sulfuric acid
CID 160829970
benzene;sulfuric acid
CID 19962519
azane;sulfuric acid
CID 173165368
1-amino-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]propane-2-sulfonic acid
CID 101391211

Frequently Asked Questions

What is the IUPAC name of azane;sulfuric acid;2-[4-(2,2,2-trihydroxyethyl)phenyl]ethane-1,1,1-triol?
The IUPAC name of azane;sulfuric acid;2-[4-(2,2,2-trihydroxyethyl)phenyl]ethane-1,1,1-triol (CID 175293760) is azane;sulfuric acid;2-[4-(2,2,2-trihydroxyethyl)phenyl]ethane-1,1,1-triol.
What is the SMILES notation for azane;sulfuric acid;2-[4-(2,2,2-trihydroxyethyl)phenyl]ethane-1,1,1-triol?
The canonical SMILES for azane;sulfuric acid;2-[4-(2,2,2-trihydroxyethyl)phenyl]ethane-1,1,1-triol is N.N.O=S(=O)(O)O.OC(O)(O)Cc1ccc(CC(O)(O)O)cc1.
What is the InChIKey of azane;sulfuric acid;2-[4-(2,2,2-trihydroxyethyl)phenyl]ethane-1,1,1-triol?
The InChIKey is SNIYSWZXUGYTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O6.2H3N.H2O4S/c11-9(12,13)5-7-1-2-8(4-3-7)6-10(14,15)16;;;1-5(2,3)4/h1-4,11-16H,5-6H2;2*1H3;(H2,1,2,3,4).
What are the key properties of azane;sulfuric acid;2-[4-(2,2,2-trihydroxyethyl)phenyl]ethane-1,1,1-triol?
azane;sulfuric acid;2-[4-(2,2,2-trihydroxyethyl)phenyl]ethane-1,1,1-triol has a molecular weight of 362.36 g/mol, XLogP of -2.30, 4 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for azane;sulfuric acid;2-[4-(2,2,2-trihydroxyethyl)phenyl]ethane-1,1,1-triol is sourced from PubChem (CID 175293760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).