(5-tert-butyl-3-chloro-2-hydroxyphenyl)methylsulfamic acid

C11H16ClNO4S — CID 21314642

IUPAC(5-tert-butyl-3-chloro-2-hydroxyphenyl)methylsulfamic acid
SMILESCC(C)(C)c1cc(Cl)c(O)c(CNS(=O)(=O)O)c1
InChIInChI=1S/C11H16ClNO4S/c1-11(2,3)8-4-7(6-13-18(15,16)17)10(14)9(12)5-8/h4-5,13-14H,6H2,1-3H3,(H,15,16,17)
InChIKeyVOFVGKBRACMAMA-UHFFFAOYSA-N
MW293.77 g/mol
LogP2.24
Rot. Bonds3

About (5-tert-butyl-3-chloro-2-hydroxyphenyl)methylsulfamic acid

(5-tert-butyl-3-chloro-2-hydroxyphenyl)methylsulfamic acid (PubChem CID 21314642) has the molecular formula C11H16ClNO4S and a molecular weight of 293.77 g/mol. Its IUPAC name is (5-tert-butyl-3-chloro-2-hydroxyphenyl)methylsulfamic acid.

Molecular Properties

Compound Name(5-tert-butyl-3-chloro-2-hydroxyphenyl)methylsulfamic acid
PubChem CID21314642
Molecular FormulaC11H16ClNO4S
Molecular Weight293.77 g/mol
Exact Mass293.05
IUPAC Name(5-tert-butyl-3-chloro-2-hydroxyphenyl)methylsulfamic acid
SMILESCC(C)(C)c1cc(Cl)c(O)c(CNS(=O)(=O)O)c1
InChIInChI=1S/C11H16ClNO4S/c1-11(2,3)8-4-7(6-13-18(15,16)17)10(14)9(12)5-8/h4-5,13-14H,6H2,1-3H3,(H,15,16,17)
InChIKeyVOFVGKBRACMAMA-UHFFFAOYSA-N
XLogP2.24
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.77
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(5-tert-butyl-3-chloro-2-hydroxyphenyl)acetic acid
CID 83899432
2-(3-aminopropyl)-4-tert-butyl-6-chlorophenol
CID 12868880
2-chloro-6-[(methoxyamino)methyl]-4-(trifluoromethyl)phenol
CID 117391959
3-(5-tert-butyl-3-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881306
2-[(4-aminopyridin-1-ium-1-yl)methyl]-4-tert-butyl-6-chlorophenol chloride
CID 12761805
4-tert-butyl-2-[(hydroxyamino)methyl]-6-methylphenol;hydrochloride
CID 20553836
2,4-ditert-butyl-6-[[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]phenol;trichlorocobalt
CID 175919926
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,5-dichloro-2-hydroxybenzenesulfonamide
CID 3867018
4-tert-butyl-2-chloro-6-nitrophenol
CID 26749
4-tert-butyl-2-[(tert-butylamino)methyl]-6-(2-chloro-4-methylphenyl)phenol
CID 90141460
4-tert-butyl-2-[[[3-[[5-tert-butyl-3-(ethylaminomethyl)-2-hydroxyphenyl]methylamino]-2,2-dimethylpropyl]amino]methyl]-6-(ethylaminomethyl)phenol
CID 138465302
5-tert-butyl-3-[(methoxyamino)methyl]benzene-1,2-diol
CID 117323974

Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-3-chloro-2-hydroxyphenyl)methylsulfamic acid?
The IUPAC name of (5-tert-butyl-3-chloro-2-hydroxyphenyl)methylsulfamic acid (CID 21314642) is (5-tert-butyl-3-chloro-2-hydroxyphenyl)methylsulfamic acid.
What is the SMILES notation for (5-tert-butyl-3-chloro-2-hydroxyphenyl)methylsulfamic acid?
The canonical SMILES for (5-tert-butyl-3-chloro-2-hydroxyphenyl)methylsulfamic acid is CC(C)(C)c1cc(Cl)c(O)c(CNS(=O)(=O)O)c1.
What is the InChIKey of (5-tert-butyl-3-chloro-2-hydroxyphenyl)methylsulfamic acid?
The InChIKey is VOFVGKBRACMAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO4S/c1-11(2,3)8-4-7(6-13-18(15,16)17)10(14)9(12)5-8/h4-5,13-14H,6H2,1-3H3,(H,15,16,17).
What are the key properties of (5-tert-butyl-3-chloro-2-hydroxyphenyl)methylsulfamic acid?
(5-tert-butyl-3-chloro-2-hydroxyphenyl)methylsulfamic acid has a molecular weight of 293.77 g/mol, XLogP of 2.24, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-3-chloro-2-hydroxyphenyl)methylsulfamic acid is sourced from PubChem (CID 21314642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).