N,N-bis(prop-2-ynyl)sulfamate

C6H6NO3S- — CID 154691979

IUPACN,N-bis(prop-2-ynyl)sulfamate
SMILESC#CCN(CC#C)S(=O)(=O)[O-]
InChIInChI=1S/C6H7NO3S/c1-3-5-7(6-4-2)11(8,9)10/h1-2H,5-6H2,(H,8,9,10)/p-1
InChIKeyJWMAIHOWHONGAE-UHFFFAOYSA-M
MW172.19 g/mol
LogP-0.99
Rot. Bonds3

About N,N-bis(prop-2-ynyl)sulfamate

N,N-bis(prop-2-ynyl)sulfamate (PubChem CID 154691979) has the molecular formula C6H6NO3S- and a molecular weight of 172.19 g/mol. Its IUPAC name is N,N-bis(prop-2-ynyl)sulfamate.

Molecular Properties

Compound NameN,N-bis(prop-2-ynyl)sulfamate
PubChem CID154691979
Molecular FormulaC6H6NO3S-
Molecular Weight172.19 g/mol
Exact Mass172.01
IUPAC NameN,N-bis(prop-2-ynyl)sulfamate
SMILESC#CCN(CC#C)S(=O)(=O)[O-]
InChIInChI=1S/C6H7NO3S/c1-3-5-7(6-4-2)11(8,9)10/h1-2H,5-6H2,(H,8,9,10)/p-1
InChIKeyJWMAIHOWHONGAE-UHFFFAOYSA-M
XLogP-0.99
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 5-0.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(prop-2-ynyl)sulfamate?
The IUPAC name of N,N-bis(prop-2-ynyl)sulfamate (CID 154691979) is N,N-bis(prop-2-ynyl)sulfamate.
What is the SMILES notation for N,N-bis(prop-2-ynyl)sulfamate?
The canonical SMILES for N,N-bis(prop-2-ynyl)sulfamate is C#CCN(CC#C)S(=O)(=O)[O-].
What is the InChIKey of N,N-bis(prop-2-ynyl)sulfamate?
The InChIKey is JWMAIHOWHONGAE-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7NO3S/c1-3-5-7(6-4-2)11(8,9)10/h1-2H,5-6H2,(H,8,9,10)/p-1.
What are the key properties of N,N-bis(prop-2-ynyl)sulfamate?
N,N-bis(prop-2-ynyl)sulfamate has a molecular weight of 172.19 g/mol, XLogP of -0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(prop-2-ynyl)sulfamate is sourced from PubChem (CID 154691979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).