benzyl(sulfo)sulfamic acid

C7H9NO6S2 — CID 54427947

IUPACbenzyl(sulfo)sulfamic acid
SMILESO=S(=O)(O)N(Cc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C7H9NO6S2/c9-15(10,11)8(16(12,13)14)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10,11)(H,12,13,14)
InChIKeyWFLGLPYUIZBTSF-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.09
Rot. Bonds4

About benzyl(sulfo)sulfamic acid

benzyl(sulfo)sulfamic acid (PubChem CID 54427947) has the molecular formula C7H9NO6S2 and a molecular weight of 267.28 g/mol. Its IUPAC name is benzyl(sulfo)sulfamic acid.

Molecular Properties

Compound Namebenzyl(sulfo)sulfamic acid
PubChem CID54427947
Molecular FormulaC7H9NO6S2
Molecular Weight267.28 g/mol
Exact Mass266.99
IUPAC Namebenzyl(sulfo)sulfamic acid
SMILESO=S(=O)(O)N(Cc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C7H9NO6S2/c9-15(10,11)8(16(12,13)14)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10,11)(H,12,13,14)
InChIKeyWFLGLPYUIZBTSF-UHFFFAOYSA-N
XLogP0.09
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-(trifluoromethylsulfonyl)sulfamoyl fluoride
CID 59403785
benzyl(bromo)carbamic acid
CID 87217964
1-(dibenzylamino)propane-2-sulfonic acid
CID 86077306
N-benzyl-N-hydroxybenzenesulfonamide
CID 71955991
N,N-dimethyl-1-phenylmethanamine;propane-1-sulfonic acid
CID 173055418
[4-(2-aminoethyl)phenyl]-benzylsulfamic acid
CID 154367285
alumane;phenylmethanesulfonic acid
CID 174435213
phenylmethanesulfonic acid;phosphane
CID 173374603
lithium N,N-dibenzylcarbamoselenoate
CID 102135348
sodium N,N-dibenzylsulfamate
CID 141380855
N,N'-dibenzyl-N'-[6-[benzyl-[6-[benzyl(methylsulfonyl)sulfamoyl]hexylsulfonyl]sulfamoyl]hexylsulfonyl]-N-methylsulfonylhexane-1,6-disulfonamide
CID 101106553
N,N'-dibenzyl-N'-[6-[benzyl-[6-[benzyl-[6-[benzyl-[6-[benzyl(methylsulfonyl)sulfamoyl]hexylsulfonyl]sulfamoyl]hexylsulfonyl]sulfamoyl]hexylsulfonyl]sulfamoyl]hexylsulfonyl]-N-methylsulfonylhexane-1,6-disulfonamide
CID 11332398

Frequently Asked Questions

What is the IUPAC name of benzyl(sulfo)sulfamic acid?
The IUPAC name of benzyl(sulfo)sulfamic acid (CID 54427947) is benzyl(sulfo)sulfamic acid.
What is the SMILES notation for benzyl(sulfo)sulfamic acid?
The canonical SMILES for benzyl(sulfo)sulfamic acid is O=S(=O)(O)N(Cc1ccccc1)S(=O)(=O)O.
What is the InChIKey of benzyl(sulfo)sulfamic acid?
The InChIKey is WFLGLPYUIZBTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO6S2/c9-15(10,11)8(16(12,13)14)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10,11)(H,12,13,14).
What are the key properties of benzyl(sulfo)sulfamic acid?
benzyl(sulfo)sulfamic acid has a molecular weight of 267.28 g/mol, XLogP of 0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(sulfo)sulfamic acid is sourced from PubChem (CID 54427947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).