1-chloro-7-ethylsulfonylheptan-4-ol

C9H19ClO3S — CID 66047552

IUPAC1-chloro-7-ethylsulfonylheptan-4-ol
SMILESCCS(=O)(=O)CCCC(O)CCCCl
InChIInChI=1S/C9H19ClO3S/c1-2-14(12,13)8-4-6-9(11)5-3-7-10/h9,11H,2-8H2,1H3
InChIKeyIWZRUCUUAXVEAA-UHFFFAOYSA-N
MW242.77 g/mol
LogP1.58
Rot. Bonds8

About 1-chloro-7-ethylsulfonylheptan-4-ol

1-chloro-7-ethylsulfonylheptan-4-ol (PubChem CID 66047552) has the molecular formula C9H19ClO3S and a molecular weight of 242.77 g/mol. Its IUPAC name is 1-chloro-7-ethylsulfonylheptan-4-ol.

Molecular Properties

Compound Name1-chloro-7-ethylsulfonylheptan-4-ol
PubChem CID66047552
Molecular FormulaC9H19ClO3S
Molecular Weight242.77 g/mol
Exact Mass242.07
IUPAC Name1-chloro-7-ethylsulfonylheptan-4-ol
SMILESCCS(=O)(=O)CCCC(O)CCCCl
InChIInChI=1S/C9H19ClO3S/c1-2-14(12,13)8-4-6-9(11)5-3-7-10/h9,11H,2-8H2,1H3
InChIKeyIWZRUCUUAXVEAA-UHFFFAOYSA-N
XLogP1.58
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.77
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethylsulfonylnonan-4-ol
CID 65149246
6-ethylsulfonyl-1-propoxyhexan-3-ol
CID 105101770
1-ethylsulfonyl-7-methoxyoctan-4-ol
CID 105101726
1-(2,6-dichlorophenyl)-5-ethylsulfonylpentan-2-ol
CID 65095539
7-ethylsulfonyl-4-methylheptan-3-one
CID 65097723
2-ethoxy-6-ethylsulfonylhexan-3-ol
CID 65095543
7-propylsulfonylheptan-3-ol
CID 106732439
(2S)-1-butylsulfonyl-3-chloropropan-2-ol
CID 51689187
5-chloro-1-ethylsulfonyl-4-methylhexane
CID 65095780
1-cyclopropyl-5-ethylsulfonylpentane-1,2-diol
CID 103456805
1-ethylsulfonyl-6-phenylheptan-4-ol
CID 65150364
6-chloro-2-hydroxyhexane-1-sulfonic acid
CID 166059321

Frequently Asked Questions

What is the IUPAC name of 1-chloro-7-ethylsulfonylheptan-4-ol?
The IUPAC name of 1-chloro-7-ethylsulfonylheptan-4-ol (CID 66047552) is 1-chloro-7-ethylsulfonylheptan-4-ol.
What is the SMILES notation for 1-chloro-7-ethylsulfonylheptan-4-ol?
The canonical SMILES for 1-chloro-7-ethylsulfonylheptan-4-ol is CCS(=O)(=O)CCCC(O)CCCCl.
What is the InChIKey of 1-chloro-7-ethylsulfonylheptan-4-ol?
The InChIKey is IWZRUCUUAXVEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19ClO3S/c1-2-14(12,13)8-4-6-9(11)5-3-7-10/h9,11H,2-8H2,1H3.
What are the key properties of 1-chloro-7-ethylsulfonylheptan-4-ol?
1-chloro-7-ethylsulfonylheptan-4-ol has a molecular weight of 242.77 g/mol, XLogP of 1.58, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-7-ethylsulfonylheptan-4-ol is sourced from PubChem (CID 66047552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).