2-chloro-1-methoxycarbonyl-4-[methyl(sulfino)amino]benzene

C9H10ClNO4S — CID 174542427

IUPAC2-chloro-1-methoxycarbonyl-4-[methyl(sulfino)amino]benzene
SMILESCOC(=O)c1ccc(N(C)S(=O)O)cc1Cl
InChIInChI=1S/C9H10ClNO4S/c1-11(16(13)14)6-3-4-7(8(10)5-6)9(12)15-2/h3-5H,1-2H3,(H,13,14)
InChIKeyPSJWDHPRVZXWHT-UHFFFAOYSA-N
MW263.70 g/mol
LogP1.70
Rot. Bonds3

About 2-chloro-1-methoxycarbonyl-4-[methyl(sulfino)amino]benzene

2-chloro-1-methoxycarbonyl-4-[methyl(sulfino)amino]benzene (PubChem CID 174542427) has the molecular formula C9H10ClNO4S and a molecular weight of 263.70 g/mol. Its IUPAC name is 2-chloro-1-methoxycarbonyl-4-[methyl(sulfino)amino]benzene.

Molecular Properties

Compound Name2-chloro-1-methoxycarbonyl-4-[methyl(sulfino)amino]benzene
PubChem CID174542427
Molecular FormulaC9H10ClNO4S
Molecular Weight263.70 g/mol
Exact Mass263.00
IUPAC Name2-chloro-1-methoxycarbonyl-4-[methyl(sulfino)amino]benzene
SMILESCOC(=O)c1ccc(N(C)S(=O)O)cc1Cl
InChIInChI=1S/C9H10ClNO4S/c1-11(16(13)14)6-3-4-7(8(10)5-6)9(12)15-2/h3-5H,1-2H3,(H,13,14)
InChIKeyPSJWDHPRVZXWHT-UHFFFAOYSA-N
XLogP1.70
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.70
LogP ≤ 51.70
H-Bond Donors ≤ 51
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 2-chloro-1-methoxycarbonyl-4-[methyl(sulfino)amino]benzene?
The IUPAC name of 2-chloro-1-methoxycarbonyl-4-[methyl(sulfino)amino]benzene (CID 174542427) is 2-chloro-1-methoxycarbonyl-4-[methyl(sulfino)amino]benzene.
What is the SMILES notation for 2-chloro-1-methoxycarbonyl-4-[methyl(sulfino)amino]benzene?
The canonical SMILES for 2-chloro-1-methoxycarbonyl-4-[methyl(sulfino)amino]benzene is COC(=O)c1ccc(N(C)S(=O)O)cc1Cl.
What is the InChIKey of 2-chloro-1-methoxycarbonyl-4-[methyl(sulfino)amino]benzene?
The InChIKey is PSJWDHPRVZXWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO4S/c1-11(16(13)14)6-3-4-7(8(10)5-6)9(12)15-2/h3-5H,1-2H3,(H,13,14).
What are the key properties of 2-chloro-1-methoxycarbonyl-4-[methyl(sulfino)amino]benzene?
2-chloro-1-methoxycarbonyl-4-[methyl(sulfino)amino]benzene has a molecular weight of 263.70 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-methoxycarbonyl-4-[methyl(sulfino)amino]benzene is sourced from PubChem (CID 174542427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).