carbamic acid;hydrogen sulfite;hydrochloride

CH5ClNO5S- — CID 174945498

IUPACcarbamic acid;hydrogen sulfite;hydrochloride
SMILESCl.NC(=O)O.O=S([O-])O
InChIInChI=1S/CH3NO2.ClH.H2O3S/c2-1(3)4;;1-4(2)3/h2H2,(H,3,4);1H;(H2,1,2,3)/p-1
InChIKeyWTDMCMGEDBJMJA-UHFFFAOYSA-M
MW178.57 g/mol
LogP-0.62
Rot. Bonds

About carbamic acid;hydrogen sulfite;hydrochloride

carbamic acid;hydrogen sulfite;hydrochloride (PubChem CID 174945498) has the molecular formula CH5ClNO5S- and a molecular weight of 178.57 g/mol. Its IUPAC name is carbamic acid;hydrogen sulfite;hydrochloride.

Molecular Properties

Compound Namecarbamic acid;hydrogen sulfite;hydrochloride
PubChem CID174945498
Molecular FormulaCH5ClNO5S-
Molecular Weight178.57 g/mol
Exact Mass177.96
IUPAC Namecarbamic acid;hydrogen sulfite;hydrochloride
SMILESCl.NC(=O)O.O=S([O-])O
InChIInChI=1S/CH3NO2.ClH.H2O3S/c2-1(3)4;;1-4(2)3/h2H2,(H,3,4);1H;(H2,1,2,3)/p-1
InChIKeyWTDMCMGEDBJMJA-UHFFFAOYSA-M
XLogP-0.62
TPSA123.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.57
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbamic acid;hydrogen sulfite;hydrochloride?
The IUPAC name of carbamic acid;hydrogen sulfite;hydrochloride (CID 174945498) is carbamic acid;hydrogen sulfite;hydrochloride.
What is the SMILES notation for carbamic acid;hydrogen sulfite;hydrochloride?
The canonical SMILES for carbamic acid;hydrogen sulfite;hydrochloride is Cl.NC(=O)O.O=S([O-])O.
What is the InChIKey of carbamic acid;hydrogen sulfite;hydrochloride?
The InChIKey is WTDMCMGEDBJMJA-UHFFFAOYSA-M. The full InChI is InChI=1S/CH3NO2.ClH.H2O3S/c2-1(3)4;;1-4(2)3/h2H2,(H,3,4);1H;(H2,1,2,3)/p-1.
What are the key properties of carbamic acid;hydrogen sulfite;hydrochloride?
carbamic acid;hydrogen sulfite;hydrochloride has a molecular weight of 178.57 g/mol, XLogP of -0.62, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbamic acid;hydrogen sulfite;hydrochloride is sourced from PubChem (CID 174945498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).