3-chloro-N,N-bis(2-hydroxyethyl)propane-1-sulfonamide

C7H16ClNO4S — CID 60959311

IUPAC3-chloro-N,N-bis(2-hydroxyethyl)propane-1-sulfonamide
SMILESO=S(=O)(CCCCl)N(CCO)CCO
InChIInChI=1S/C7H16ClNO4S/c8-2-1-7-14(12,13)9(3-5-10)4-6-11/h10-11H,1-7H2
InChIKeyVTPJMLCCDKORCH-UHFFFAOYSA-N
MW245.73 g/mol
LogP-0.77
Rot. Bonds8

About 3-chloro-N,N-bis(2-hydroxyethyl)propane-1-sulfonamide

3-chloro-N,N-bis(2-hydroxyethyl)propane-1-sulfonamide (PubChem CID 60959311) has the molecular formula C7H16ClNO4S and a molecular weight of 245.73 g/mol. Its IUPAC name is 3-chloro-N,N-bis(2-hydroxyethyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N,N-bis(2-hydroxyethyl)propane-1-sulfonamide
PubChem CID60959311
Molecular FormulaC7H16ClNO4S
Molecular Weight245.73 g/mol
Exact Mass245.05
IUPAC Name3-chloro-N,N-bis(2-hydroxyethyl)propane-1-sulfonamide
SMILESO=S(=O)(CCCCl)N(CCO)CCO
InChIInChI=1S/C7H16ClNO4S/c8-2-1-7-14(12,13)9(3-5-10)4-6-11/h10-11H,1-7H2
InChIKeyVTPJMLCCDKORCH-UHFFFAOYSA-N
XLogP-0.77
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.73
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N,N-bis(2-hydroxyethyl)propane-1-sulfonamide?
The IUPAC name of 3-chloro-N,N-bis(2-hydroxyethyl)propane-1-sulfonamide (CID 60959311) is 3-chloro-N,N-bis(2-hydroxyethyl)propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N,N-bis(2-hydroxyethyl)propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N,N-bis(2-hydroxyethyl)propane-1-sulfonamide is O=S(=O)(CCCCl)N(CCO)CCO.
What is the InChIKey of 3-chloro-N,N-bis(2-hydroxyethyl)propane-1-sulfonamide?
The InChIKey is VTPJMLCCDKORCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16ClNO4S/c8-2-1-7-14(12,13)9(3-5-10)4-6-11/h10-11H,1-7H2.
What are the key properties of 3-chloro-N,N-bis(2-hydroxyethyl)propane-1-sulfonamide?
3-chloro-N,N-bis(2-hydroxyethyl)propane-1-sulfonamide has a molecular weight of 245.73 g/mol, XLogP of -0.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N,N-bis(2-hydroxyethyl)propane-1-sulfonamide is sourced from PubChem (CID 60959311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).