3-(chlorosulfonylmethyl)-2-prop-1-enylcyclohexa-1,5-diene-1-sulfonyl chloride

C10H12Cl2O4S2 — CID 72591870

IUPAC3-(chlorosulfonylmethyl)-2-prop-1-enylcyclohexa-1,5-diene-1-sulfonyl chloride
SMILESCC=CC1=C(S(=O)(=O)Cl)C=CCC1CS(=O)(=O)Cl
InChIInChI=1S/C10H12Cl2O4S2/c1-2-4-9-8(7-17(11,13)14)5-3-6-10(9)18(12,15)16/h2-4,6,8H,5,7H2,1H3
InChIKeyLABZLCLPNHFUAQ-UHFFFAOYSA-N
MW331.24 g/mol
LogP2.53
Rot. Bonds4

About 3-(chlorosulfonylmethyl)-2-prop-1-enylcyclohexa-1,5-diene-1-sulfonyl chloride

3-(chlorosulfonylmethyl)-2-prop-1-enylcyclohexa-1,5-diene-1-sulfonyl chloride (PubChem CID 72591870) has the molecular formula C10H12Cl2O4S2 and a molecular weight of 331.24 g/mol. Its IUPAC name is 3-(chlorosulfonylmethyl)-2-prop-1-enylcyclohexa-1,5-diene-1-sulfonyl chloride.

Molecular Properties

Compound Name3-(chlorosulfonylmethyl)-2-prop-1-enylcyclohexa-1,5-diene-1-sulfonyl chloride
PubChem CID72591870
Molecular FormulaC10H12Cl2O4S2
Molecular Weight331.24 g/mol
Exact Mass329.96
IUPAC Name3-(chlorosulfonylmethyl)-2-prop-1-enylcyclohexa-1,5-diene-1-sulfonyl chloride
SMILESCC=CC1=C(S(=O)(=O)Cl)C=CCC1CS(=O)(=O)Cl
InChIInChI=1S/C10H12Cl2O4S2/c1-2-4-9-8(7-17(11,13)14)5-3-6-10(9)18(12,15)16/h2-4,6,8H,5,7H2,1H3
InChIKeyLABZLCLPNHFUAQ-UHFFFAOYSA-N
XLogP2.53
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(chlorosulfonylmethyl)-2-prop-1-enylcyclohexa-1,5-diene-1-sulfonyl chloride?
The IUPAC name of 3-(chlorosulfonylmethyl)-2-prop-1-enylcyclohexa-1,5-diene-1-sulfonyl chloride (CID 72591870) is 3-(chlorosulfonylmethyl)-2-prop-1-enylcyclohexa-1,5-diene-1-sulfonyl chloride.
What is the SMILES notation for 3-(chlorosulfonylmethyl)-2-prop-1-enylcyclohexa-1,5-diene-1-sulfonyl chloride?
The canonical SMILES for 3-(chlorosulfonylmethyl)-2-prop-1-enylcyclohexa-1,5-diene-1-sulfonyl chloride is CC=CC1=C(S(=O)(=O)Cl)C=CCC1CS(=O)(=O)Cl.
What is the InChIKey of 3-(chlorosulfonylmethyl)-2-prop-1-enylcyclohexa-1,5-diene-1-sulfonyl chloride?
The InChIKey is LABZLCLPNHFUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2O4S2/c1-2-4-9-8(7-17(11,13)14)5-3-6-10(9)18(12,15)16/h2-4,6,8H,5,7H2,1H3.
What are the key properties of 3-(chlorosulfonylmethyl)-2-prop-1-enylcyclohexa-1,5-diene-1-sulfonyl chloride?
3-(chlorosulfonylmethyl)-2-prop-1-enylcyclohexa-1,5-diene-1-sulfonyl chloride has a molecular weight of 331.24 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chlorosulfonylmethyl)-2-prop-1-enylcyclohexa-1,5-diene-1-sulfonyl chloride is sourced from PubChem (CID 72591870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).