2-[6-chloro-3-(2-hydroxyethylsulfonyl)-3-nitrocyclohexa-1,5-dien-1-yl]sulfonylethanol

C10H14ClNO8S2 — CID 172849613

IUPAC2-[6-chloro-3-(2-hydroxyethylsulfonyl)-3-nitrocyclohexa-1,5-dien-1-yl]sulfonylethanol
SMILESO=[N+]([O-])C1(S(=O)(=O)CCO)C=C(S(=O)(=O)CCO)C(Cl)=CC1
InChIInChI=1S/C10H14ClNO8S2/c11-8-1-2-10(12(15)16,22(19,20)6-4-14)7-9(8)21(17,18)5-3-13/h1,7,13-14H,2-6H2
InChIKeyXWURSFFDTJEPPW-UHFFFAOYSA-N
MW375.81 g/mol
LogP-0.82
Rot. Bonds7

About 2-[6-chloro-3-(2-hydroxyethylsulfonyl)-3-nitrocyclohexa-1,5-dien-1-yl]sulfonylethanol

2-[6-chloro-3-(2-hydroxyethylsulfonyl)-3-nitrocyclohexa-1,5-dien-1-yl]sulfonylethanol (PubChem CID 172849613) has the molecular formula C10H14ClNO8S2 and a molecular weight of 375.81 g/mol. Its IUPAC name is 2-[6-chloro-3-(2-hydroxyethylsulfonyl)-3-nitrocyclohexa-1,5-dien-1-yl]sulfonylethanol.

Molecular Properties

Compound Name2-[6-chloro-3-(2-hydroxyethylsulfonyl)-3-nitrocyclohexa-1,5-dien-1-yl]sulfonylethanol
PubChem CID172849613
Molecular FormulaC10H14ClNO8S2
Molecular Weight375.81 g/mol
Exact Mass374.98
IUPAC Name2-[6-chloro-3-(2-hydroxyethylsulfonyl)-3-nitrocyclohexa-1,5-dien-1-yl]sulfonylethanol
SMILESO=[N+]([O-])C1(S(=O)(=O)CCO)C=C(S(=O)(=O)CCO)C(Cl)=CC1
InChIInChI=1S/C10H14ClNO8S2/c11-8-1-2-10(12(15)16,22(19,20)6-4-14)7-9(8)21(17,18)5-3-13/h1,7,13-14H,2-6H2
InChIKeyXWURSFFDTJEPPW-UHFFFAOYSA-N
XLogP-0.82
TPSA151.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-(2-hydroxyethylsulfonyl)-3-nitrocyclohexa-1,5-dien-1-yl]sulfonylethanol?
The IUPAC name of 2-[6-chloro-3-(2-hydroxyethylsulfonyl)-3-nitrocyclohexa-1,5-dien-1-yl]sulfonylethanol (CID 172849613) is 2-[6-chloro-3-(2-hydroxyethylsulfonyl)-3-nitrocyclohexa-1,5-dien-1-yl]sulfonylethanol.
What is the SMILES notation for 2-[6-chloro-3-(2-hydroxyethylsulfonyl)-3-nitrocyclohexa-1,5-dien-1-yl]sulfonylethanol?
The canonical SMILES for 2-[6-chloro-3-(2-hydroxyethylsulfonyl)-3-nitrocyclohexa-1,5-dien-1-yl]sulfonylethanol is O=[N+]([O-])C1(S(=O)(=O)CCO)C=C(S(=O)(=O)CCO)C(Cl)=CC1.
What is the InChIKey of 2-[6-chloro-3-(2-hydroxyethylsulfonyl)-3-nitrocyclohexa-1,5-dien-1-yl]sulfonylethanol?
The InChIKey is XWURSFFDTJEPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO8S2/c11-8-1-2-10(12(15)16,22(19,20)6-4-14)7-9(8)21(17,18)5-3-13/h1,7,13-14H,2-6H2.
What are the key properties of 2-[6-chloro-3-(2-hydroxyethylsulfonyl)-3-nitrocyclohexa-1,5-dien-1-yl]sulfonylethanol?
2-[6-chloro-3-(2-hydroxyethylsulfonyl)-3-nitrocyclohexa-1,5-dien-1-yl]sulfonylethanol has a molecular weight of 375.81 g/mol, XLogP of -0.82, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-3-(2-hydroxyethylsulfonyl)-3-nitrocyclohexa-1,5-dien-1-yl]sulfonylethanol is sourced from PubChem (CID 172849613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).