6-amino-3-chloro-2-[(1S,3S)-3-hydroxycyclohexyl]sulfonylphenol

C12H16ClNO4S — CID 118554748

IUPAC6-amino-3-chloro-2-[(1S,3S)-3-hydroxycyclohexyl]sulfonylphenol
SMILESNc1ccc(Cl)c(S(=O)(=O)[C@H]2CCC[C@H](O)C2)c1O
InChIInChI=1S/C12H16ClNO4S/c13-9-4-5-10(14)11(16)12(9)19(17,18)8-3-1-2-7(15)6-8/h4-5,7-8,15-16H,1-3,6,14H2/t7-,8-/m0/s1
InChIKeyKSPCQWZXMRVMQO-YUMQZZPRSA-N
MW305.78 g/mol
LogP1.71
Rot. Bonds2

About 6-amino-3-chloro-2-[(1S,3S)-3-hydroxycyclohexyl]sulfonylphenol

6-amino-3-chloro-2-[(1S,3S)-3-hydroxycyclohexyl]sulfonylphenol (PubChem CID 118554748) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is 6-amino-3-chloro-2-[(1S,3S)-3-hydroxycyclohexyl]sulfonylphenol.

Molecular Properties

Compound Name6-amino-3-chloro-2-[(1S,3S)-3-hydroxycyclohexyl]sulfonylphenol
PubChem CID118554748
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Name6-amino-3-chloro-2-[(1S,3S)-3-hydroxycyclohexyl]sulfonylphenol
SMILESNc1ccc(Cl)c(S(=O)(=O)[C@H]2CCC[C@H](O)C2)c1O
InChIInChI=1S/C12H16ClNO4S/c13-9-4-5-10(14)11(16)12(9)19(17,18)8-3-1-2-7(15)6-8/h4-5,7-8,15-16H,1-3,6,14H2/t7-,8-/m0/s1
InChIKeyKSPCQWZXMRVMQO-YUMQZZPRSA-N
XLogP1.71
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 51.71
H-Bond Donors ≤ 53
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-[(1S,3S)-3-hydroxycyclohexyl]sulfonylphenol?
The IUPAC name of 6-amino-3-chloro-2-[(1S,3S)-3-hydroxycyclohexyl]sulfonylphenol (CID 118554748) is 6-amino-3-chloro-2-[(1S,3S)-3-hydroxycyclohexyl]sulfonylphenol.
What is the SMILES notation for 6-amino-3-chloro-2-[(1S,3S)-3-hydroxycyclohexyl]sulfonylphenol?
The canonical SMILES for 6-amino-3-chloro-2-[(1S,3S)-3-hydroxycyclohexyl]sulfonylphenol is Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCC[C@H](O)C2)c1O.
What is the InChIKey of 6-amino-3-chloro-2-[(1S,3S)-3-hydroxycyclohexyl]sulfonylphenol?
The InChIKey is KSPCQWZXMRVMQO-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c13-9-4-5-10(14)11(16)12(9)19(17,18)8-3-1-2-7(15)6-8/h4-5,7-8,15-16H,1-3,6,14H2/t7-,8-/m0/s1.
What are the key properties of 6-amino-3-chloro-2-[(1S,3S)-3-hydroxycyclohexyl]sulfonylphenol?
6-amino-3-chloro-2-[(1S,3S)-3-hydroxycyclohexyl]sulfonylphenol has a molecular weight of 305.78 g/mol, XLogP of 1.71, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-chloro-2-[(1S,3S)-3-hydroxycyclohexyl]sulfonylphenol is sourced from PubChem (CID 118554748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).