isocyanato-(4-methylphenyl)methanesulfinate

C9H8NO3S- — CID 91212925

IUPACisocyanato-(4-methylphenyl)methanesulfinate
SMILESCc1ccc(C(N=C=O)S(=O)[O-])cc1
InChIInChI=1S/C9H9NO3S/c1-7-2-4-8(5-3-7)9(10-6-11)14(12)13/h2-5,9H,1H3,(H,12,13)/p-1
InChIKeyLWDCQIUETFJIEP-UHFFFAOYSA-M
MW210.23 g/mol
LogP1.21
Rot. Bonds3

About isocyanato-(4-methylphenyl)methanesulfinate

isocyanato-(4-methylphenyl)methanesulfinate (PubChem CID 91212925) has the molecular formula C9H8NO3S- and a molecular weight of 210.23 g/mol. Its IUPAC name is isocyanato-(4-methylphenyl)methanesulfinate.

Molecular Properties

Compound Nameisocyanato-(4-methylphenyl)methanesulfinate
PubChem CID91212925
Molecular FormulaC9H8NO3S-
Molecular Weight210.23 g/mol
Exact Mass210.02
IUPAC Nameisocyanato-(4-methylphenyl)methanesulfinate
SMILESCc1ccc(C(N=C=O)S(=O)[O-])cc1
InChIInChI=1S/C9H9NO3S/c1-7-2-4-8(5-3-7)9(10-6-11)14(12)13/h2-5,9H,1H3,(H,12,13)/p-1
InChIKeyLWDCQIUETFJIEP-UHFFFAOYSA-M
XLogP1.21
TPSA69.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of isocyanato-(4-methylphenyl)methanesulfinate?
The IUPAC name of isocyanato-(4-methylphenyl)methanesulfinate (CID 91212925) is isocyanato-(4-methylphenyl)methanesulfinate.
What is the SMILES notation for isocyanato-(4-methylphenyl)methanesulfinate?
The canonical SMILES for isocyanato-(4-methylphenyl)methanesulfinate is Cc1ccc(C(N=C=O)S(=O)[O-])cc1.
What is the InChIKey of isocyanato-(4-methylphenyl)methanesulfinate?
The InChIKey is LWDCQIUETFJIEP-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9NO3S/c1-7-2-4-8(5-3-7)9(10-6-11)14(12)13/h2-5,9H,1H3,(H,12,13)/p-1.
What are the key properties of isocyanato-(4-methylphenyl)methanesulfinate?
isocyanato-(4-methylphenyl)methanesulfinate has a molecular weight of 210.23 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanato-(4-methylphenyl)methanesulfinate is sourced from PubChem (CID 91212925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).