(1S)-1,3-bis(2-chloroethylsulfonyl)propan-1-ol

C7H14Cl2O5S2 — CID 98090607

IUPAC(1S)-1,3-bis(2-chloroethylsulfonyl)propan-1-ol
SMILESO=S(=O)(CCCl)CC[C@@H](O)S(=O)(=O)CCCl
InChIInChI=1S/C7H14Cl2O5S2/c8-2-5-15(11,12)4-1-7(10)16(13,14)6-3-9/h7,10H,1-6H2/t7-/m0/s1
InChIKeyYPKLASYHNLGXQO-ZETCQYMHSA-N
MW313.22 g/mol
LogP0.00
Rot. Bonds8

About (1S)-1,3-bis(2-chloroethylsulfonyl)propan-1-ol

(1S)-1,3-bis(2-chloroethylsulfonyl)propan-1-ol (PubChem CID 98090607) has the molecular formula C7H14Cl2O5S2 and a molecular weight of 313.22 g/mol. Its IUPAC name is (1S)-1,3-bis(2-chloroethylsulfonyl)propan-1-ol.

Molecular Properties

Compound Name(1S)-1,3-bis(2-chloroethylsulfonyl)propan-1-ol
PubChem CID98090607
Molecular FormulaC7H14Cl2O5S2
Molecular Weight313.22 g/mol
Exact Mass311.97
IUPAC Name(1S)-1,3-bis(2-chloroethylsulfonyl)propan-1-ol
SMILESO=S(=O)(CCCl)CC[C@@H](O)S(=O)(=O)CCCl
InChIInChI=1S/C7H14Cl2O5S2/c8-2-5-15(11,12)4-1-7(10)16(13,14)6-3-9/h7,10H,1-6H2/t7-/m0/s1
InChIKeyYPKLASYHNLGXQO-ZETCQYMHSA-N
XLogP0.00
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,2-bis(2-chloroethylsulfonyl)ethane
CID 19847
1,4-bis(2-chloroethylsulfonyl)pentane
CID 22119404
2,3-bis(2-chloroethylsulfonyl)propan-1-amine
CID 19915390
1-(2-chloroethylsulfonyl)-3-[[3-(2-chloroethylsulfonyl)-2-hydroxypropyl]amino]propan-2-ol
CID 19883903
1-chloro-1-(2-chloroethylsulfonyl)ethane
CID 118209400
1-chloro-7-ethylsulfonylheptan-4-ol
CID 66047552
4-chloro-1-hydroxybutane-1-sulfonate
CID 74524095
3-(2-chloroethylsulfonyl)-N-methylpropan-1-amine
CID 19078105
N'-[2-(2-chloroethylsulfonyl)ethyl]ethane-1,2-diamine
CID 19744980
2,2-bis(2-chloroethylsulfonylmethyl)-1,3-dioxolane
CID 139601553
1-[2-chloroethyl(dihydroxy)-λ4-sulfanyl]-4-(2-chloroethylsulfonyl)butane-2,3-dione
CID 57289204
2-(2-chloroethylsulfonyl)hexan-1-amine
CID 19834427

Frequently Asked Questions

What is the IUPAC name of (1S)-1,3-bis(2-chloroethylsulfonyl)propan-1-ol?
The IUPAC name of (1S)-1,3-bis(2-chloroethylsulfonyl)propan-1-ol (CID 98090607) is (1S)-1,3-bis(2-chloroethylsulfonyl)propan-1-ol.
What is the SMILES notation for (1S)-1,3-bis(2-chloroethylsulfonyl)propan-1-ol?
The canonical SMILES for (1S)-1,3-bis(2-chloroethylsulfonyl)propan-1-ol is O=S(=O)(CCCl)CC[C@@H](O)S(=O)(=O)CCCl.
What is the InChIKey of (1S)-1,3-bis(2-chloroethylsulfonyl)propan-1-ol?
The InChIKey is YPKLASYHNLGXQO-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H14Cl2O5S2/c8-2-5-15(11,12)4-1-7(10)16(13,14)6-3-9/h7,10H,1-6H2/t7-/m0/s1.
What are the key properties of (1S)-1,3-bis(2-chloroethylsulfonyl)propan-1-ol?
(1S)-1,3-bis(2-chloroethylsulfonyl)propan-1-ol has a molecular weight of 313.22 g/mol, XLogP of 0.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1,3-bis(2-chloroethylsulfonyl)propan-1-ol is sourced from PubChem (CID 98090607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).