6-amino-3-chloro-2-[2-(oxan-4-yl)propan-2-ylsulfonyl]phenol

C14H20ClNO4S — CID 118540888

IUPAC6-amino-3-chloro-2-[2-(oxan-4-yl)propan-2-ylsulfonyl]phenol
SMILESCC(C)(C1CCOCC1)S(=O)(=O)c1c(Cl)ccc(N)c1O
InChIInChI=1S/C14H20ClNO4S/c1-14(2,9-5-7-20-8-6-9)21(18,19)13-10(15)3-4-11(16)12(13)17/h3-4,9,17H,5-8,16H2,1-2H3
InChIKeyHZJKEQWRDZZLQI-UHFFFAOYSA-N
MW333.84 g/mol
LogP2.61
Rot. Bonds3

About 6-amino-3-chloro-2-[2-(oxan-4-yl)propan-2-ylsulfonyl]phenol

6-amino-3-chloro-2-[2-(oxan-4-yl)propan-2-ylsulfonyl]phenol (PubChem CID 118540888) has the molecular formula C14H20ClNO4S and a molecular weight of 333.84 g/mol. Its IUPAC name is 6-amino-3-chloro-2-[2-(oxan-4-yl)propan-2-ylsulfonyl]phenol.

Molecular Properties

Compound Name6-amino-3-chloro-2-[2-(oxan-4-yl)propan-2-ylsulfonyl]phenol
PubChem CID118540888
Molecular FormulaC14H20ClNO4S
Molecular Weight333.84 g/mol
Exact Mass333.08
IUPAC Name6-amino-3-chloro-2-[2-(oxan-4-yl)propan-2-ylsulfonyl]phenol
SMILESCC(C)(C1CCOCC1)S(=O)(=O)c1c(Cl)ccc(N)c1O
InChIInChI=1S/C14H20ClNO4S/c1-14(2,9-5-7-20-8-6-9)21(18,19)13-10(15)3-4-11(16)12(13)17/h3-4,9,17H,5-8,16H2,1-2H3
InChIKeyHZJKEQWRDZZLQI-UHFFFAOYSA-N
XLogP2.61
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-chloro-2-[2-(oxan-4-yl)propan-2-ylsulfonyl]phenol?
The IUPAC name of 6-amino-3-chloro-2-[2-(oxan-4-yl)propan-2-ylsulfonyl]phenol (CID 118540888) is 6-amino-3-chloro-2-[2-(oxan-4-yl)propan-2-ylsulfonyl]phenol.
What is the SMILES notation for 6-amino-3-chloro-2-[2-(oxan-4-yl)propan-2-ylsulfonyl]phenol?
The canonical SMILES for 6-amino-3-chloro-2-[2-(oxan-4-yl)propan-2-ylsulfonyl]phenol is CC(C)(C1CCOCC1)S(=O)(=O)c1c(Cl)ccc(N)c1O.
What is the InChIKey of 6-amino-3-chloro-2-[2-(oxan-4-yl)propan-2-ylsulfonyl]phenol?
The InChIKey is HZJKEQWRDZZLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4S/c1-14(2,9-5-7-20-8-6-9)21(18,19)13-10(15)3-4-11(16)12(13)17/h3-4,9,17H,5-8,16H2,1-2H3.
What are the key properties of 6-amino-3-chloro-2-[2-(oxan-4-yl)propan-2-ylsulfonyl]phenol?
6-amino-3-chloro-2-[2-(oxan-4-yl)propan-2-ylsulfonyl]phenol has a molecular weight of 333.84 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-chloro-2-[2-(oxan-4-yl)propan-2-ylsulfonyl]phenol is sourced from PubChem (CID 118540888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).