1,2-Propanediol, 3-chloro-, 1-(hydrogen sulfate), sodium salt (1:1)

C3H7ClNaO5S — CID 170846619

IUPAC—
SMILESO=S(=O)(O)OCC(O)CCl.[Na]
InChIInChI=1S/C3H7ClO5S.Na/c4-1-3(5)2-9-10(6,7)8;/h3,5H,1-2H2,(H,6,7,8);
InChIKeyGZWUNGAHKVSCNR-UHFFFAOYSA-N
MW213.59 g/mol
LogP-0.98
Rot. Bonds4

About 1,2-Propanediol, 3-chloro-, 1-(hydrogen sulfate), sodium salt (1:1)

1,2-Propanediol, 3-chloro-, 1-(hydrogen sulfate), sodium salt (1:1) (PubChem CID 170846619) has the molecular formula C3H7ClNaO5S and a molecular weight of 213.59 g/mol.

Molecular Properties

Compound Name1,2-Propanediol, 3-chloro-, 1-(hydrogen sulfate), sodium salt (1:1)
PubChem CID170846619
Molecular FormulaC3H7ClNaO5S
Molecular Weight213.59 g/mol
Exact Mass212.96
IUPAC Name—
SMILESO=S(=O)(O)OCC(O)CCl.[Na]
InChIInChI=1S/C3H7ClO5S.Na/c4-1-3(5)2-9-10(6,7)8;/h3,5H,1-2H2,(H,6,7,8);
InChIKeyGZWUNGAHKVSCNR-UHFFFAOYSA-N
XLogP-0.98
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.59
LogP ≤ 5-0.98
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1,2-Propanediol, 3-chloro-, 1-(hydrogen sulfate), sodium salt (1:1)?
The IUPAC name of 1,2-Propanediol, 3-chloro-, 1-(hydrogen sulfate), sodium salt (1:1) (CID 170846619) is not available.
What is the SMILES notation for 1,2-Propanediol, 3-chloro-, 1-(hydrogen sulfate), sodium salt (1:1)?
The canonical SMILES for 1,2-Propanediol, 3-chloro-, 1-(hydrogen sulfate), sodium salt (1:1) is O=S(=O)(O)OCC(O)CCl.[Na].
What is the InChIKey of 1,2-Propanediol, 3-chloro-, 1-(hydrogen sulfate), sodium salt (1:1)?
The InChIKey is GZWUNGAHKVSCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7ClO5S.Na/c4-1-3(5)2-9-10(6,7)8;/h3,5H,1-2H2,(H,6,7,8);.
What are the key properties of 1,2-Propanediol, 3-chloro-, 1-(hydrogen sulfate), sodium salt (1:1)?
1,2-Propanediol, 3-chloro-, 1-(hydrogen sulfate), sodium salt (1:1) has a molecular weight of 213.59 g/mol, XLogP of -0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-Propanediol, 3-chloro-, 1-(hydrogen sulfate), sodium salt (1:1) is sourced from PubChem (CID 170846619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).