6-chloro-3-(2,2-dimethylpropanoylamino)-2-hydroxybenzenesulfinate

C11H13ClNO4S- — CID 130199645

IUPAC6-chloro-3-(2,2-dimethylpropanoylamino)-2-hydroxybenzenesulfinate
SMILESCC(C)(C)C(=O)Nc1ccc(Cl)c(S(=O)[O-])c1O
InChIInChI=1S/C11H14ClNO4S/c1-11(2,3)10(15)13-7-5-4-6(12)9(8(7)14)18(16)17/h4-5,14H,1-3H3,(H,13,15)(H,16,17)/p-1
InChIKeyLQJIPUSKIFBBAH-UHFFFAOYSA-M
MW290.75 g/mol
LogP2.27
Rot. Bonds2

About 6-chloro-3-(2,2-dimethylpropanoylamino)-2-hydroxybenzenesulfinate

6-chloro-3-(2,2-dimethylpropanoylamino)-2-hydroxybenzenesulfinate (PubChem CID 130199645) has the molecular formula C11H13ClNO4S- and a molecular weight of 290.75 g/mol. Its IUPAC name is 6-chloro-3-(2,2-dimethylpropanoylamino)-2-hydroxybenzenesulfinate.

Molecular Properties

Compound Name6-chloro-3-(2,2-dimethylpropanoylamino)-2-hydroxybenzenesulfinate
PubChem CID130199645
Molecular FormulaC11H13ClNO4S-
Molecular Weight290.75 g/mol
Exact Mass290.03
IUPAC Name6-chloro-3-(2,2-dimethylpropanoylamino)-2-hydroxybenzenesulfinate
SMILESCC(C)(C)C(=O)Nc1ccc(Cl)c(S(=O)[O-])c1O
InChIInChI=1S/C11H14ClNO4S/c1-11(2,3)10(15)13-7-5-4-6(12)9(8(7)14)18(16)17/h4-5,14H,1-3H3,(H,13,15)(H,16,17)/p-1
InChIKeyLQJIPUSKIFBBAH-UHFFFAOYSA-M
XLogP2.27
TPSA89.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-dichloro-2-hydroxyphenyl)-2,2-dimethylpropanamide
CID 103891250
N-(4-chloro-2-hydroxyphenyl)-2,2-dimethylpropanamide
CID 14911507
N-(2-chloro-4-isocyanatophenyl)-2,2-dimethylpropanamide
CID 169354945
N-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanamide
CID 60699580
methyl 3-(2,2-dimethylpropanoylamino)-2-hydroxybenzoate
CID 23520841
N-(2-fluoro-4-hydroxyphenyl)-2,2-dimethylpropanamide
CID 64795167
4-(2,2-dimethylpropanoylamino)-3-hydroxybenzoic acid
CID 55024977
N-[6-chloro-3-[(R)-methylsulfinyl]-2-pyridinyl]-2,2-dimethylpropanamide
CID 169098775
N-[2,3-bis(2,2-dimethylpropanoylamino)phenyl]-2,2-dimethylpropanamide
CID 141287633
2-(2,2-dimethylpropanoylamino)-6-methylbenzoate
CID 102356680
[4-chloro-2-(2,2-dimethylpropanoylamino)phenyl]boronic acid
CID 154729958
2,2-dichloro-N-(2-chlorophenyl)-4,4-dimethyl-3-oxopentanamide
CID 3277317

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(2,2-dimethylpropanoylamino)-2-hydroxybenzenesulfinate?
The IUPAC name of 6-chloro-3-(2,2-dimethylpropanoylamino)-2-hydroxybenzenesulfinate (CID 130199645) is 6-chloro-3-(2,2-dimethylpropanoylamino)-2-hydroxybenzenesulfinate.
What is the SMILES notation for 6-chloro-3-(2,2-dimethylpropanoylamino)-2-hydroxybenzenesulfinate?
The canonical SMILES for 6-chloro-3-(2,2-dimethylpropanoylamino)-2-hydroxybenzenesulfinate is CC(C)(C)C(=O)Nc1ccc(Cl)c(S(=O)[O-])c1O.
What is the InChIKey of 6-chloro-3-(2,2-dimethylpropanoylamino)-2-hydroxybenzenesulfinate?
The InChIKey is LQJIPUSKIFBBAH-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14ClNO4S/c1-11(2,3)10(15)13-7-5-4-6(12)9(8(7)14)18(16)17/h4-5,14H,1-3H3,(H,13,15)(H,16,17)/p-1.
What are the key properties of 6-chloro-3-(2,2-dimethylpropanoylamino)-2-hydroxybenzenesulfinate?
6-chloro-3-(2,2-dimethylpropanoylamino)-2-hydroxybenzenesulfinate has a molecular weight of 290.75 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2,2-dimethylpropanoylamino)-2-hydroxybenzenesulfinate is sourced from PubChem (CID 130199645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).