benzene;tert-butylsulfamic acid

C10H17NO3S — CID 67910902

IUPACbenzene;tert-butylsulfamic acid
SMILESCC(C)(C)NS(=O)(=O)O.c1ccccc1
InChIInChI=1S/C6H6.C4H11NO3S/c1-2-4-6-5-3-1;1-4(2,3)5-9(6,7)8/h1-6H;5H,1-3H3,(H,6,7,8)
InChIKeyMNKXPCRMFKFGKY-UHFFFAOYSA-N
MW231.32 g/mol
LogP1.86
Rot. Bonds1

About benzene;tert-butylsulfamic acid

benzene;tert-butylsulfamic acid (PubChem CID 67910902) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is benzene;tert-butylsulfamic acid.

Molecular Properties

Compound Namebenzene;tert-butylsulfamic acid
PubChem CID67910902
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Namebenzene;tert-butylsulfamic acid
SMILESCC(C)(C)NS(=O)(=O)O.c1ccccc1
InChIInChI=1S/C6H6.C4H11NO3S/c1-2-4-6-5-3-1;1-4(2,3)5-9(6,7)8/h1-6H;5H,1-3H3,(H,6,7,8)
InChIKeyMNKXPCRMFKFGKY-UHFFFAOYSA-N
XLogP1.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene;tert-butylsulfamic acid?
The IUPAC name of benzene;tert-butylsulfamic acid (CID 67910902) is benzene;tert-butylsulfamic acid.
What is the SMILES notation for benzene;tert-butylsulfamic acid?
The canonical SMILES for benzene;tert-butylsulfamic acid is CC(C)(C)NS(=O)(=O)O.c1ccccc1.
What is the InChIKey of benzene;tert-butylsulfamic acid?
The InChIKey is MNKXPCRMFKFGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C4H11NO3S/c1-2-4-6-5-3-1;1-4(2,3)5-9(6,7)8/h1-6H;5H,1-3H3,(H,6,7,8).
What are the key properties of benzene;tert-butylsulfamic acid?
benzene;tert-butylsulfamic acid has a molecular weight of 231.32 g/mol, XLogP of 1.86, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;tert-butylsulfamic acid is sourced from PubChem (CID 67910902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).