6-chloro-3-hydroxy-6-thiophen-2-ylsulfonylhexanoic acid

C10H13ClO5S2 — CID 22568718

IUPAC6-chloro-3-hydroxy-6-thiophen-2-ylsulfonylhexanoic acid
SMILESO=C(O)CC(O)CCC(Cl)S(=O)(=O)c1cccs1
InChIInChI=1S/C10H13ClO5S2/c11-8(4-3-7(12)6-9(13)14)18(15,16)10-2-1-5-17-10/h1-2,5,7-8,12H,3-4,6H2,(H,13,14)
InChIKeyCJLSCPSFBSZDRR-UHFFFAOYSA-N
MW312.80 g/mol
LogP1.70
Rot. Bonds7

About 6-chloro-3-hydroxy-6-thiophen-2-ylsulfonylhexanoic acid

6-chloro-3-hydroxy-6-thiophen-2-ylsulfonylhexanoic acid (PubChem CID 22568718) has the molecular formula C10H13ClO5S2 and a molecular weight of 312.80 g/mol. Its IUPAC name is 6-chloro-3-hydroxy-6-thiophen-2-ylsulfonylhexanoic acid.

Molecular Properties

Compound Name6-chloro-3-hydroxy-6-thiophen-2-ylsulfonylhexanoic acid
PubChem CID22568718
Molecular FormulaC10H13ClO5S2
Molecular Weight312.80 g/mol
Exact Mass311.99
IUPAC Name6-chloro-3-hydroxy-6-thiophen-2-ylsulfonylhexanoic acid
SMILESO=C(O)CC(O)CCC(Cl)S(=O)(=O)c1cccs1
InChIInChI=1S/C10H13ClO5S2/c11-8(4-3-7(12)6-9(13)14)18(15,16)10-2-1-5-17-10/h1-2,5,7-8,12H,3-4,6H2,(H,13,14)
InChIKeyCJLSCPSFBSZDRR-UHFFFAOYSA-N
XLogP1.70
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-thiophen-2-ylsulfonylpropanoic acid
CID 64694450
2-methyl-3-thiophen-2-ylsulfonylbutanoic acid
CID 79391486
3-thiophen-2-ylsulfonylbutan-2-one
CID 64642163
3-hydroxy-4-thiophen-2-yloxybutanoic acid
CID 69271793
2-propan-2-ylsulfonylthiophene
CID 22953694
2-(difluoromethylsulfonyl)thiophene
CID 82076235
4,4,4-trichloro-3-thiophen-2-ylbutanoic acid
CID 70594713
2-hydroxy-3-(thiophen-2-ylsulfonylamino)propanoic acid
CID 66168152
3-thiophen-2-ylsulfonylbutan-2-amine
CID 64645795
2-[propan-2-yl(thiophen-2-ylsulfonyl)amino]acetic acid
CID 60827657
ethyl 2-phenyl-2-thiophen-2-ylsulfonylacetate
CID 106676969
2-(1-ethylsulfonylethylsulfonyl)thiophene
CID 11651901

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-hydroxy-6-thiophen-2-ylsulfonylhexanoic acid?
The IUPAC name of 6-chloro-3-hydroxy-6-thiophen-2-ylsulfonylhexanoic acid (CID 22568718) is 6-chloro-3-hydroxy-6-thiophen-2-ylsulfonylhexanoic acid.
What is the SMILES notation for 6-chloro-3-hydroxy-6-thiophen-2-ylsulfonylhexanoic acid?
The canonical SMILES for 6-chloro-3-hydroxy-6-thiophen-2-ylsulfonylhexanoic acid is O=C(O)CC(O)CCC(Cl)S(=O)(=O)c1cccs1.
What is the InChIKey of 6-chloro-3-hydroxy-6-thiophen-2-ylsulfonylhexanoic acid?
The InChIKey is CJLSCPSFBSZDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO5S2/c11-8(4-3-7(12)6-9(13)14)18(15,16)10-2-1-5-17-10/h1-2,5,7-8,12H,3-4,6H2,(H,13,14).
What are the key properties of 6-chloro-3-hydroxy-6-thiophen-2-ylsulfonylhexanoic acid?
6-chloro-3-hydroxy-6-thiophen-2-ylsulfonylhexanoic acid has a molecular weight of 312.80 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-hydroxy-6-thiophen-2-ylsulfonylhexanoic acid is sourced from PubChem (CID 22568718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).