2-isocyanato-5-methylbenzenesulfonyl chloride

C8H6ClNO3S — CID 20518124

IUPAC2-isocyanato-5-methylbenzenesulfonyl chloride
SMILESCc1ccc(N=C=O)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C8H6ClNO3S/c1-6-2-3-7(10-5-11)8(4-6)14(9,12)13/h2-4H,1H3
InChIKeyJGDPWMMJJSBDQD-UHFFFAOYSA-N
MW231.66 g/mol
LogP1.89
Rot. Bonds2

About 2-isocyanato-5-methylbenzenesulfonyl chloride

2-isocyanato-5-methylbenzenesulfonyl chloride (PubChem CID 20518124) has the molecular formula C8H6ClNO3S and a molecular weight of 231.66 g/mol. Its IUPAC name is 2-isocyanato-5-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name2-isocyanato-5-methylbenzenesulfonyl chloride
PubChem CID20518124
Molecular FormulaC8H6ClNO3S
Molecular Weight231.66 g/mol
Exact Mass230.98
IUPAC Name2-isocyanato-5-methylbenzenesulfonyl chloride
SMILESCc1ccc(N=C=O)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C8H6ClNO3S/c1-6-2-3-7(10-5-11)8(4-6)14(9,12)13/h2-4H,1H3
InChIKeyJGDPWMMJJSBDQD-UHFFFAOYSA-N
XLogP1.89
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.66
LogP ≤ 51.89
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-5-methylbenzenesulfonyl chloride?
The IUPAC name of 2-isocyanato-5-methylbenzenesulfonyl chloride (CID 20518124) is 2-isocyanato-5-methylbenzenesulfonyl chloride.
What is the SMILES notation for 2-isocyanato-5-methylbenzenesulfonyl chloride?
The canonical SMILES for 2-isocyanato-5-methylbenzenesulfonyl chloride is Cc1ccc(N=C=O)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 2-isocyanato-5-methylbenzenesulfonyl chloride?
The InChIKey is JGDPWMMJJSBDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO3S/c1-6-2-3-7(10-5-11)8(4-6)14(9,12)13/h2-4H,1H3.
What are the key properties of 2-isocyanato-5-methylbenzenesulfonyl chloride?
2-isocyanato-5-methylbenzenesulfonyl chloride has a molecular weight of 231.66 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-5-methylbenzenesulfonyl chloride is sourced from PubChem (CID 20518124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).