(3S)-3-prop-2-enoyloxyheptane-1-sulfonic acid

C10H18O5S — CID 166728962

IUPAC(3S)-3-prop-2-enoyloxyheptane-1-sulfonic acid
SMILESC=CC(=O)O[C@@H](CCCC)CCS(=O)(=O)O
InChIInChI=1S/C10H18O5S/c1-3-5-6-9(15-10(11)4-2)7-8-16(12,13)14/h4,9H,2-3,5-8H2,1H3,(H,12,13,14)/t9-/m0/s1
InChIKeyWQZNQKGARWSBIQ-VIFPVBQESA-N
MW250.32 g/mol
LogP1.55
Rot. Bonds8

About (3S)-3-prop-2-enoyloxyheptane-1-sulfonic acid

(3S)-3-prop-2-enoyloxyheptane-1-sulfonic acid (PubChem CID 166728962) has the molecular formula C10H18O5S and a molecular weight of 250.32 g/mol. Its IUPAC name is (3S)-3-prop-2-enoyloxyheptane-1-sulfonic acid.

Molecular Properties

Compound Name(3S)-3-prop-2-enoyloxyheptane-1-sulfonic acid
PubChem CID166728962
Molecular FormulaC10H18O5S
Molecular Weight250.32 g/mol
Exact Mass250.09
IUPAC Name(3S)-3-prop-2-enoyloxyheptane-1-sulfonic acid
SMILESC=CC(=O)O[C@@H](CCCC)CCS(=O)(=O)O
InChIInChI=1S/C10H18O5S/c1-3-5-6-9(15-10(11)4-2)7-8-16(12,13)14/h4,9H,2-3,5-8H2,1H3,(H,12,13,14)/t9-/m0/s1
InChIKeyWQZNQKGARWSBIQ-VIFPVBQESA-N
XLogP1.55
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-prop-2-enoyloxyhexane-1-sulfonic acid
CID 154020231
tridecan-5-yl prop-2-enoate
CID 141073146
heptadecan-8-yl prop-2-enoate
CID 121420657
octadecan-6-yl prop-2-enoate
CID 91523695
pentadecan-4-yl prop-2-enoate
CID 543287
5-prop-2-enoyloxynonan-3-yl prop-2-enoate
CID 102116715
[(3S)-octan-3-yl] prop-2-enoate
CID 93001261
dodecan-3-yl prop-2-enoate
CID 543279
6-prop-2-enoyloxydodecyl prop-2-enoate
CID 151920559
octan-3-yl prop-2-enoate;prop-2-enoic acid
CID 87087074
ethanol;octan-3-yl prop-2-enoate
CID 158914224
2-prop-2-enoyloxyheptyl prop-2-enoate
CID 123616440

Frequently Asked Questions

What is the IUPAC name of (3S)-3-prop-2-enoyloxyheptane-1-sulfonic acid?
The IUPAC name of (3S)-3-prop-2-enoyloxyheptane-1-sulfonic acid (CID 166728962) is (3S)-3-prop-2-enoyloxyheptane-1-sulfonic acid.
What is the SMILES notation for (3S)-3-prop-2-enoyloxyheptane-1-sulfonic acid?
The canonical SMILES for (3S)-3-prop-2-enoyloxyheptane-1-sulfonic acid is C=CC(=O)O[C@@H](CCCC)CCS(=O)(=O)O.
What is the InChIKey of (3S)-3-prop-2-enoyloxyheptane-1-sulfonic acid?
The InChIKey is WQZNQKGARWSBIQ-VIFPVBQESA-N. The full InChI is InChI=1S/C10H18O5S/c1-3-5-6-9(15-10(11)4-2)7-8-16(12,13)14/h4,9H,2-3,5-8H2,1H3,(H,12,13,14)/t9-/m0/s1.
What are the key properties of (3S)-3-prop-2-enoyloxyheptane-1-sulfonic acid?
(3S)-3-prop-2-enoyloxyheptane-1-sulfonic acid has a molecular weight of 250.32 g/mol, XLogP of 1.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-prop-2-enoyloxyheptane-1-sulfonic acid is sourced from PubChem (CID 166728962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).