3-(benzenesulfonyl)heptan-4-ol

C13H20O3S — CID 62918058

IUPAC3-(benzenesulfonyl)heptan-4-ol
SMILESCCCC(O)C(CC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H20O3S/c1-3-8-12(14)13(4-2)17(15,16)11-9-6-5-7-10-11/h5-7,9-10,12-14H,3-4,8H2,1-2H3
InChIKeyGSWMMEMMLFTGTR-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.40
Rot. Bonds6

About 3-(benzenesulfonyl)heptan-4-ol

3-(benzenesulfonyl)heptan-4-ol (PubChem CID 62918058) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-(benzenesulfonyl)heptan-4-ol.

Molecular Properties

Compound Name3-(benzenesulfonyl)heptan-4-ol
PubChem CID62918058
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name3-(benzenesulfonyl)heptan-4-ol
SMILESCCCC(O)C(CC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H20O3S/c1-3-8-12(14)13(4-2)17(15,16)11-9-6-5-7-10-11/h5-7,9-10,12-14H,3-4,8H2,1-2H3
InChIKeyGSWMMEMMLFTGTR-UHFFFAOYSA-N
XLogP2.40
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(benzenesulfonyl)pentan-3-ol
CID 62918399
(2R,3S)-3-(benzenesulfonyl)-5-methylhexan-2-ol
CID 100987335
4-hydroxyheptane-3-sulfonate
CID 169293351
(2R)-2-(benzenesulfonyl)butanoic acid
CID 92981674
2,7-bis(benzenesulfonyl)octane-4,5-diol
CID 86168417
(2R)-2-[2,2-bis(benzenesulfonyl)ethyl]pentan-1-ol
CID 45142420
2-amino-1-(benzenesulfonyl)ethanol
CID 117037374
1,2-bis(benzenesulfonyl)ethane-1,2-diol
CID 158874761
(2S,3S)-1-(benzenesulfonyl)-2-butylsulfanylhexan-3-ol
CID 71377654
3-(benzenesulfonyl)-5-hydroxy-2-methylpentanoic acid
CID 135330971
2-(benzenesulfonyl)-3-butylselanyl-1-phenylpropan-1-ol
CID 102311776
3-(3-methoxyphenyl)sulfonylheptan-4-amine
CID 64646750

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)heptan-4-ol?
The IUPAC name of 3-(benzenesulfonyl)heptan-4-ol (CID 62918058) is 3-(benzenesulfonyl)heptan-4-ol.
What is the SMILES notation for 3-(benzenesulfonyl)heptan-4-ol?
The canonical SMILES for 3-(benzenesulfonyl)heptan-4-ol is CCCC(O)C(CC)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)heptan-4-ol?
The InChIKey is GSWMMEMMLFTGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-3-8-12(14)13(4-2)17(15,16)11-9-6-5-7-10-11/h5-7,9-10,12-14H,3-4,8H2,1-2H3.
What are the key properties of 3-(benzenesulfonyl)heptan-4-ol?
3-(benzenesulfonyl)heptan-4-ol has a molecular weight of 256.37 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)heptan-4-ol is sourced from PubChem (CID 62918058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).