(E)-3-(benzenesulfonyl)prop-2-enoic acid;pentahydrate

C9H18O9S — CID 19831534

IUPAC(E)-3-(benzenesulfonyl)prop-2-enoic acid;pentahydrate
SMILESO.O.O.O.O.O=C(O)/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C9H8O4S.5H2O/c10-9(11)6-7-14(12,13)8-4-2-1-3-5-8;;;;;/h1-7H,(H,10,11);5*1H2/b7-6+;;;;;
InChIKeyJCIDDRAYZHIBTN-HEANBJSFSA-N
MW302.30 g/mol
LogP-3.06
Rot. Bonds3

About (E)-3-(benzenesulfonyl)prop-2-enoic acid;pentahydrate

(E)-3-(benzenesulfonyl)prop-2-enoic acid;pentahydrate (PubChem CID 19831534) has the molecular formula C9H18O9S and a molecular weight of 302.30 g/mol. Its IUPAC name is (E)-3-(benzenesulfonyl)prop-2-enoic acid;pentahydrate.

Molecular Properties

Compound Name(E)-3-(benzenesulfonyl)prop-2-enoic acid;pentahydrate
PubChem CID19831534
Molecular FormulaC9H18O9S
Molecular Weight302.30 g/mol
Exact Mass302.07
IUPAC Name(E)-3-(benzenesulfonyl)prop-2-enoic acid;pentahydrate
SMILESO.O.O.O.O.O=C(O)/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C9H8O4S.5H2O/c10-9(11)6-7-14(12,13)8-4-2-1-3-5-8;;;;;/h1-7H,(H,10,11);5*1H2/b7-6+;;;;;
InChIKeyJCIDDRAYZHIBTN-HEANBJSFSA-N
XLogP-3.06
TPSA228.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 5-3.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(benzenesulfonyl)prop-2-enoic acid;pentahydrate?
The IUPAC name of (E)-3-(benzenesulfonyl)prop-2-enoic acid;pentahydrate (CID 19831534) is (E)-3-(benzenesulfonyl)prop-2-enoic acid;pentahydrate.
What is the SMILES notation for (E)-3-(benzenesulfonyl)prop-2-enoic acid;pentahydrate?
The canonical SMILES for (E)-3-(benzenesulfonyl)prop-2-enoic acid;pentahydrate is O.O.O.O.O.O=C(O)/C=C/S(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-3-(benzenesulfonyl)prop-2-enoic acid;pentahydrate?
The InChIKey is JCIDDRAYZHIBTN-HEANBJSFSA-N. The full InChI is InChI=1S/C9H8O4S.5H2O/c10-9(11)6-7-14(12,13)8-4-2-1-3-5-8;;;;;/h1-7H,(H,10,11);5*1H2/b7-6+;;;;;.
What are the key properties of (E)-3-(benzenesulfonyl)prop-2-enoic acid;pentahydrate?
(E)-3-(benzenesulfonyl)prop-2-enoic acid;pentahydrate has a molecular weight of 302.30 g/mol, XLogP of -3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(benzenesulfonyl)prop-2-enoic acid;pentahydrate is sourced from PubChem (CID 19831534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).