4-chloro-1-hydroxybutane-1-sulfonate

C4H8ClO4S- — CID 74524095

IUPAC4-chloro-1-hydroxybutane-1-sulfonate
SMILESO=S(=O)([O-])C(O)CCCCl
InChIInChI=1S/C4H9ClO4S/c5-3-1-2-4(6)10(7,8)9/h4,6H,1-3H2,(H,7,8,9)/p-1
InChIKeyWEHBFUIMHBXIDH-UHFFFAOYSA-M
MW187.62 g/mol
LogP-0.13
Rot. Bonds4

About 4-chloro-1-hydroxybutane-1-sulfonate

4-chloro-1-hydroxybutane-1-sulfonate (PubChem CID 74524095) has the molecular formula C4H8ClO4S- and a molecular weight of 187.62 g/mol. Its IUPAC name is 4-chloro-1-hydroxybutane-1-sulfonate.

Molecular Properties

Compound Name4-chloro-1-hydroxybutane-1-sulfonate
PubChem CID74524095
Molecular FormulaC4H8ClO4S-
Molecular Weight187.62 g/mol
Exact Mass186.98
IUPAC Name4-chloro-1-hydroxybutane-1-sulfonate
SMILESO=S(=O)([O-])C(O)CCCCl
InChIInChI=1S/C4H9ClO4S/c5-3-1-2-4(6)10(7,8)9/h4,6H,1-3H2,(H,7,8,9)/p-1
InChIKeyWEHBFUIMHBXIDH-UHFFFAOYSA-M
XLogP-0.13
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.62
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(1R,4S)-1,4-dihydroxybutane-1,4-disulfonate
CID 7168203
sodium 1-hydroxypropane-1-sulfonate
CID 23690802
butane-1,4-disulfonate;1,4-dihydroxybutane-1,4-disulfonate;1,5-dihydroxypentane-1,5-disulfonate;12-[2-[2-[2-[2-(12-sulfonatododecoxy)ethoxy]ethoxy]ethoxy]ethoxy]dodecane-1-sulfonate
CID 159049831
1-chloro-7-ethylsulfonylheptan-4-ol
CID 66047552
(2S)-5-chloropentan-2-ol
CID 12659782
5-chloro-2-nitropentanenitrile
CID 55301504
6-chloro-2-hydroxyhexane-1-sulfonic acid
CID 166059321
1,7-dichloro-4-methylheptane
CID 175347315
(1S,3R)-1,7-dihydroxy-3,7-dimethyloctane-1-sulfonate
CID 2027692
sodium 1,7-dihydroxy-3,7-dimethyloctane-1-sulfonate
CID 24797624
4-bromo-1-(4-bromo-1-hydroxybutyl)sulfonylbutan-1-ol
CID 54140790
potassium 4-chlorobutane-1-sulfonate
CID 88775129

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-hydroxybutane-1-sulfonate?
The IUPAC name of 4-chloro-1-hydroxybutane-1-sulfonate (CID 74524095) is 4-chloro-1-hydroxybutane-1-sulfonate.
What is the SMILES notation for 4-chloro-1-hydroxybutane-1-sulfonate?
The canonical SMILES for 4-chloro-1-hydroxybutane-1-sulfonate is O=S(=O)([O-])C(O)CCCCl.
What is the InChIKey of 4-chloro-1-hydroxybutane-1-sulfonate?
The InChIKey is WEHBFUIMHBXIDH-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H9ClO4S/c5-3-1-2-4(6)10(7,8)9/h4,6H,1-3H2,(H,7,8,9)/p-1.
What are the key properties of 4-chloro-1-hydroxybutane-1-sulfonate?
4-chloro-1-hydroxybutane-1-sulfonate has a molecular weight of 187.62 g/mol, XLogP of -0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-hydroxybutane-1-sulfonate is sourced from PubChem (CID 74524095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).